Maniladiol

CAT: 0013-GTR19279456-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19279456-01Size:10 mg

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Description

Maniladiol is a triterpene compound isolated from the flowers of Chrysanthemum morifolium. It exhibits antitubercular activity against the Mycobacterium tuberculosis H37Rv strain with a minimum inhibitory concentration (MIC) of 4 mg/mL. Maniladiol is applicable in research related to Mycobacterium tuberculosis infections.

CAS Number

595-17-5

Smiles

C[C@]12[C@@]3 (C) [C@@] ([C@]4 (C) [C@@] (CC3) (C (C) (C) [C@@H] (O) CC4) [H]) (CC=C1[C@]5 ([C@@] (C) ([C@@H] (O) C2) CCC (C) (C) C5) [H]) [H]

Molecular Formula

C30H50O2

Molecular Weight

442.73

Notes

For research use only.

Chemical Information

Maniladiol

Maniladiol is a pentacyclic triterpenoid that is olean-12-ene in which the hydrogens at the 3beta and 16beta positions have been replaced by hydroxy groups. It has a role as an antitubercular agent and a plant metabolite. It is a diol and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.

CAS Number	595-17-5
PubChem CID	397934
IUPAC Name	(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol
Molecular Formula	C30H50O2
Molecular Weight	442.7
XLogP	7.6
Topological Polar Surface Area	40.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	32
Formal Charge	0
Complexity	825

SMILES

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C)O)C)C)(C)C)O

InChI

InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24-,27-,28-,29+,30+/m0/s1

InChIKey

VLRYIIPJIVGFIV-QQSFYHFXSA-N

Chemical Structure

2D Structure

CAS: 595-17-5

CID: 397934

Formula: C30H50O2

MW: 442.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	442.7
XLogP3	7.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	442.381080833
Monoisotopic Mass	442.381080833
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	825
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Maniladiol

Chemical Information

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