(5aS,5bR,7aS,11aR,11bS,13R,13aS,13bR)-13-hydroxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydrocyclopenta[a]chrysen-3-one

C26H38O3 — CID 71658747

IUPAC(5aS,5bR,7aS,11aR,11bS,13R,13aS,13bR)-13-hydroxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydrocyclopenta[a]chrysen-3-one
SMILESCC1(C)CCC[C@@]2(CO)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@]2(C)[C@H]3C=CC(=O)C3=CC[C@@H]12
InChIInChI=1S/C26H38O3/c1-23(2)11-5-12-26(15-27)19(23)10-13-24(3)20-9-6-16-17(7-8-18(16)28)25(20,4)22(29)14-21(24)26/h6-8,17,19-22,27,29H,5,9-15H2,1-4H3/t17-,19-,20-,21-,22+,24-,25+,26+/m0/s1
InChIKeySCQWNYQIOKUMKH-AJSCXSSXSA-N
MW398.59 g/mol
LogP4.68
Rot. Bonds1

About (5aS,5bR,7aS,11aR,11bS,13R,13aS,13bR)-13-hydroxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydrocyclopenta[a]chrysen-3-one

(5aS,5bR,7aS,11aR,11bS,13R,13aS,13bR)-13-hydroxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydrocyclopenta[a]chrysen-3-one (PubChem CID 71658747) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is (5aS,5bR,7aS,11aR,11bS,13R,13aS,13bR)-13-hydroxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydrocyclopenta[a]chrysen-3-one.

Molecular Properties

Compound Name(5aS,5bR,7aS,11aR,11bS,13R,13aS,13bR)-13-hydroxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydrocyclopenta[a]chrysen-3-one
PubChem CID71658747
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name(5aS,5bR,7aS,11aR,11bS,13R,13aS,13bR)-13-hydroxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydrocyclopenta[a]chrysen-3-one
SMILESCC1(C)CCC[C@@]2(CO)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@]2(C)[C@H]3C=CC(=O)C3=CC[C@@H]12
InChIInChI=1S/C26H38O3/c1-23(2)11-5-12-26(15-27)19(23)10-13-24(3)20-9-6-16-17(7-8-18(16)28)25(20,4)22(29)14-21(24)26/h6-8,17,19-22,27,29H,5,9-15H2,1-4H3/t17-,19-,20-,21-,22+,24-,25+,26+/m0/s1
InChIKeySCQWNYQIOKUMKH-AJSCXSSXSA-N
XLogP4.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5aS,5bR,7aS,11aR,11bS,13R,13aS,13bR)-13-hydroxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydrocyclopenta[a]chrysen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,5bR,7aS,11aR,11bS,13R,13aS,13bR)-13-hydroxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydrocyclopenta[a]chrysen-3-one?
The IUPAC name of (5aS,5bR,7aS,11aR,11bS,13R,13aS,13bR)-13-hydroxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydrocyclopenta[a]chrysen-3-one (CID 71658747) is (5aS,5bR,7aS,11aR,11bS,13R,13aS,13bR)-13-hydroxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydrocyclopenta[a]chrysen-3-one.
What is the SMILES notation for (5aS,5bR,7aS,11aR,11bS,13R,13aS,13bR)-13-hydroxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydrocyclopenta[a]chrysen-3-one?
The canonical SMILES for (5aS,5bR,7aS,11aR,11bS,13R,13aS,13bR)-13-hydroxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydrocyclopenta[a]chrysen-3-one is CC1(C)CCC[C@@]2(CO)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@]2(C)[C@H]3C=CC(=O)C3=CC[C@@H]12.
What is the InChIKey of (5aS,5bR,7aS,11aR,11bS,13R,13aS,13bR)-13-hydroxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydrocyclopenta[a]chrysen-3-one?
The InChIKey is SCQWNYQIOKUMKH-AJSCXSSXSA-N. The full InChI is InChI=1S/C26H38O3/c1-23(2)11-5-12-26(15-27)19(23)10-13-24(3)20-9-6-16-17(7-8-18(16)28)25(20,4)22(29)14-21(24)26/h6-8,17,19-22,27,29H,5,9-15H2,1-4H3/t17-,19-,20-,21-,22+,24-,25+,26+/m0/s1.
What are the key properties of (5aS,5bR,7aS,11aR,11bS,13R,13aS,13bR)-13-hydroxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydrocyclopenta[a]chrysen-3-one?
(5aS,5bR,7aS,11aR,11bS,13R,13aS,13bR)-13-hydroxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydrocyclopenta[a]chrysen-3-one has a molecular weight of 398.59 g/mol, XLogP of 4.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,5bR,7aS,11aR,11bS,13R,13aS,13bR)-13-hydroxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydrocyclopenta[a]chrysen-3-one is sourced from PubChem (CID 71658747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).