Hainanic acid B

CAT: 0931-TN7376-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0931-TN7376-01Size:10 mg

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CAS Number

1637737-46-2

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Bioactivity

Hainanic acid B is a natural product that can be used as a reference standard. The CAS number of Hainanic acid B is 1637737-46-2.

Smiles

C[C@]12C3=C([C@]4(C)[C@@](CC3=O)(C(C)(C)C(=O)CC4)[H])C(=O)C[C@]1(C)[C@@]([C@@H](C[C@@H](/C=C(/C(O)=O)\C)O)C)(C[C@H]2O)[H]

Molecular Formula

C30H42O7

Molecular Weight

514.7

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Hainanic acid B

Hainanic acid B is a triterpenoid.

CAS Number	1637737-46-2
PubChem CID	139587845
IUPAC Name	(E,4S,6R)-4-hydroxy-6-[(5R,10S,13R,14R,15R,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
Molecular Formula	C30H42O7
Molecular Weight	514.6
XLogP	2.8
Topological Polar Surface Area	129
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	37
Formal Charge	0
Complexity	1130

SMILES

C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1C[C@H]([C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O

InChI

InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h11,15,17-18,21,23,31,35H,8-10,12-14H2,1-7H3,(H,36,37)/b16-11+/t15-,17+,18-,21+,23-,28+,29-,30+/m1/s1

InChIKey

RVRNJZAQXDIPCI-JKXZXFKOSA-N

Chemical Structure

2D Structure

CAS: 1637737-46-2

CID: 139587845

Formula: C30H42O7

MW: 514.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	514.6
XLogP3	2.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	514.29305367
Monoisotopic Mass	514.29305367
Topological Polar Surface Area	129 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	1130
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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GTR19233292	Hainanic acid B
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Hainanic acid B

Chemical Information

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