(8S,9S,10R,13S,14S,16S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol

C29H48O — CID 70149080

About (8S,9S,10R,13S,14S,16S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol

(8S,9S,10R,13S,14S,16S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol (PubChem CID 70149080) has the molecular formula C29H48O and a molecular weight of 412.70 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,16S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol.

Molecular Properties

• Compound Name: (8S,9S,10R,13S,14S,16S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol
• PubChem CID: 70149080
• Molecular Formula: C29H48O
• Molecular Weight: 412.70 g/mol
• Exact Mass: 412.37
• IUPAC Name: (8S,9S,10R,13S,14S,16S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol
• SMILES: CC(C)CCC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C(C)(C)C=CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C29H48O/c1-19(2)10-8-11-20(3)26-24(30)18-23-21-12-13-25-27(4,5)15-9-16-28(25,6)22(21)14-17-29(23,26)7/h9,13,15,19-24,26,30H,8,10-12,14,16-18H2,1-7H3/t20-,21-,22+,23+,24+,26+,28-,29+/m1/s1
• InChIKey: YMYTVIHMDJSRGC-JSKJNKGGSA-N
• XLogP: 7.80
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.70
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,16S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol?

The IUPAC name of (8S,9S,10R,13S,14S,16S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol (CID 70149080) is (8S,9S,10R,13S,14S,16S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol.

What is the SMILES notation for (8S,9S,10R,13S,14S,16S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol?

The canonical SMILES for (8S,9S,10R,13S,14S,16S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol is CC(C)CCC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C(C)(C)C=CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (8S,9S,10R,13S,14S,16S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol?

The InChIKey is YMYTVIHMDJSRGC-JSKJNKGGSA-N. The full InChI is InChI=1S/C29H48O/c1-19(2)10-8-11-20(3)26-24(30)18-23-21-12-13-25-27(4,5)15-9-16-28(25,6)22(21)14-17-29(23,26)7/h9,13,15,19-24,26,30H,8,10-12,14,16-18H2,1-7H3/t20-,21-,22+,23+,24+,26+,28-,29+/m1/s1.

What are the key properties of (8S,9S,10R,13S,14S,16S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol?

(8S,9S,10R,13S,14S,16S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol has a molecular weight of 412.70 g/mol, XLogP of 7.80, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13S,14S,16S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol is sourced from PubChem (CID 70149080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).