(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-1,9-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydrocyclopenta[a]chrysen-13-one

C30H48O3 — CID 162938852

IUPAC(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-1,9-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydrocyclopenta[a]chrysen-13-one
SMILESC=C(C)[C@]1(O)CC[C@]2(C)CC[C@]3(C)[C@@H](C(=O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]21
InChIInChI=1S/C30H48O3/c1-18(2)30(33)16-14-26(5)13-15-29(8)23(24(26)30)19(31)17-21-27(6)11-10-22(32)25(3,4)20(27)9-12-28(21,29)7/h20-24,32-33H,1,9-17H2,2-8H3/t20-,21+,22-,23-,24+,26-,27-,28+,29+,30+/m0/s1
InChIKeyGLJDNMFMXKXNHP-FSRAZMSWSA-N
MW456.71 g/mol
LogP6.32
Rot. Bonds1

About (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-1,9-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydrocyclopenta[a]chrysen-13-one

(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-1,9-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydrocyclopenta[a]chrysen-13-one (PubChem CID 162938852) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-1,9-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydrocyclopenta[a]chrysen-13-one.

Molecular Properties

Compound Name(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-1,9-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydrocyclopenta[a]chrysen-13-one
PubChem CID162938852
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-1,9-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydrocyclopenta[a]chrysen-13-one
SMILESC=C(C)[C@]1(O)CC[C@]2(C)CC[C@]3(C)[C@@H](C(=O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]21
InChIInChI=1S/C30H48O3/c1-18(2)30(33)16-14-26(5)13-15-29(8)23(24(26)30)19(31)17-21-27(6)11-10-22(32)25(3,4)20(27)9-12-28(21,29)7/h20-24,32-33H,1,9-17H2,2-8H3/t20-,21+,22-,23-,24+,26-,27-,28+,29+,30+/m0/s1
InChIKeyGLJDNMFMXKXNHP-FSRAZMSWSA-N
XLogP6.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-1,9-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydrocyclopenta[a]chrysen-13-one with MolForge

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Related Compounds

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(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
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(1R,3aR,5aR,5bR,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-1,9-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydrocyclopenta[a]chrysen-13-one?
The IUPAC name of (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-1,9-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydrocyclopenta[a]chrysen-13-one (CID 162938852) is (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-1,9-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydrocyclopenta[a]chrysen-13-one.
What is the SMILES notation for (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-1,9-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydrocyclopenta[a]chrysen-13-one?
The canonical SMILES for (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-1,9-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydrocyclopenta[a]chrysen-13-one is C=C(C)[C@]1(O)CC[C@]2(C)CC[C@]3(C)[C@@H](C(=O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]21.
What is the InChIKey of (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-1,9-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydrocyclopenta[a]chrysen-13-one?
The InChIKey is GLJDNMFMXKXNHP-FSRAZMSWSA-N. The full InChI is InChI=1S/C30H48O3/c1-18(2)30(33)16-14-26(5)13-15-29(8)23(24(26)30)19(31)17-21-27(6)11-10-22(32)25(3,4)20(27)9-12-28(21,29)7/h20-24,32-33H,1,9-17H2,2-8H3/t20-,21+,22-,23-,24+,26-,27-,28+,29+,30+/m0/s1.
What are the key properties of (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-1,9-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydrocyclopenta[a]chrysen-13-one?
(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-1,9-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydrocyclopenta[a]chrysen-13-one has a molecular weight of 456.71 g/mol, XLogP of 6.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-1,9-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydrocyclopenta[a]chrysen-13-one is sourced from PubChem (CID 162938852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).