MC1080

CAT: 0926-BFA86084-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-BFA86084-02Size:5 mg

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CAS Number

126860-84-2

Smiles

CS (=O) (=O) N1CCCC1CCC2=CC (=NC=C2) Cl

Molecular Formula

C27H40O3

Molecular Weight

412.6 g/mol

Controlled

Chemical Information

(4R)-4-[(1R,3As,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpentan-1-one

CAS Number	126860-84-2
PubChem CID	73946349
IUPAC Name	(4R)-4-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpentan-1-one
Molecular Formula	C27H40O3
Molecular Weight	412.6
XLogP	4.4
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Heavy Atom Count	30
Formal Charge	0
Complexity	743

SMILES

C[C@H](CCC(=O)C1CC1)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C\4/C[C@H](C[C@@H](C4=C)O)O)C

InChI

InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h7,10,17,20,22-24,26,28,30H,2,4-6,8-9,11-16H2,1,3H3/b19-7+,21-10+/t17-,22-,23-,24+,26+,27-/m1/s1

InChIKey

HQKYZTGFOOKQAV-RUHDGNCTSA-N

Chemical Structure

2D Structure

CAS: 126860-84-2

CID: 73946349

Formula: C27H40O3

MW: 412.6

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	412.6
XLogP3	4.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	412.29774513
Monoisotopic Mass	412.29774513
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	743
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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