(8S,9S,10S,13R,14S)-2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-17-octyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-10,13-dimethyl-17-octyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C54H90O — CID 91744024

About (8S,9S,10S,13R,14S)-2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-17-octyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-10,13-dimethyl-17-octyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10S,13R,14S)-2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-17-octyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-10,13-dimethyl-17-octyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 91744024) has the molecular formula C54H90O and a molecular weight of 755.31 g/mol. Its IUPAC name is (8S,9S,10S,13R,14S)-2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-17-octyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-10,13-dimethyl-17-octyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,9S,10S,13R,14S)-2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-17-octyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-10,13-dimethyl-17-octyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 91744024
• Molecular Formula: C54H90O
• Molecular Weight: 755.31 g/mol
• Exact Mass: 754.70
• IUPAC Name: (8S,9S,10S,13R,14S)-2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-17-octyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-10,13-dimethyl-17-octyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
• SMILES: CCCCCCCCC1CC[C@@H]2[C@H]3CCC4CC(C5C[C@@]6(C)C(CC[C@@H]7[C@@H]6CC[C@]6(C)C(CCCCCCCC)CC[C@@H]76)CC5=O)=CC[C@@]4(C)[C@@H]3CC[C@@]12C
• InChI: InChI=1S/C54H90O/c1-7-9-11-13-15-17-19-39-23-27-46-43-25-21-41-35-38(29-32-53(41,5)48(43)30-33-51(39,46)3)45-37-54(6)42(36-50(45)55)22-26-44-47-28-24-40(20-18-16-14-12-10-8-2)52(47,4)34-31-49(44)54/h29,39-49H,7-28,30-37H2,1-6H3/t39?,40?,41?,42?,43-,44+,45?,46-,47+,48-,49+,51+,52-,53-,54+/m1/s1
• InChIKey: WAZLHJFTRYWOGA-AOKFRKHLSA-N
• XLogP: 16.14
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.31
LogP ≤ 5	16.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13R,14S)-2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-17-octyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-10,13-dimethyl-17-octyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,9S,10S,13R,14S)-2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-17-octyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-10,13-dimethyl-17-octyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 91744024) is (8S,9S,10S,13R,14S)-2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-17-octyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-10,13-dimethyl-17-octyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,9S,10S,13R,14S)-2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-17-octyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-10,13-dimethyl-17-octyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,9S,10S,13R,14S)-2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-17-octyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-10,13-dimethyl-17-octyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is CCCCCCCCC1CC[C@@H]2[C@H]3CCC4CC(C5C[C@@]6(C)C(CC[C@@H]7[C@@H]6CC[C@]6(C)C(CCCCCCCC)CC[C@@H]76)CC5=O)=CC[C@@]4(C)[C@@H]3CC[C@@]12C.

What is the InChIKey of (8S,9S,10S,13R,14S)-2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-17-octyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-10,13-dimethyl-17-octyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is WAZLHJFTRYWOGA-AOKFRKHLSA-N. The full InChI is InChI=1S/C54H90O/c1-7-9-11-13-15-17-19-39-23-27-46-43-25-21-41-35-38(29-32-53(41,5)48(43)30-33-51(39,46)3)45-37-54(6)42(36-50(45)55)22-26-44-47-28-24-40(20-18-16-14-12-10-8-2)52(47,4)34-31-49(44)54/h29,39-49H,7-28,30-37H2,1-6H3/t39?,40?,41?,42?,43-,44+,45?,46-,47+,48-,49+,51+,52-,53-,54+/m1/s1.

What are the key properties of (8S,9S,10S,13R,14S)-2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-17-octyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-10,13-dimethyl-17-octyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?

(8S,9S,10S,13R,14S)-2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-17-octyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-10,13-dimethyl-17-octyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 755.31 g/mol, XLogP of 16.14, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10S,13R,14S)-2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-17-octyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-10,13-dimethyl-17-octyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 91744024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).