(5R,10S,13R,17R)-17-[(2R)-6-chloro-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C29H47ClO — CID 70189725

About (5R,10S,13R,17R)-17-[(2R)-6-chloro-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(5R,10S,13R,17R)-17-[(2R)-6-chloro-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 70189725) has the molecular formula C29H47ClO and a molecular weight of 447.15 g/mol. Its IUPAC name is (5R,10S,13R,17R)-17-[(2R)-6-chloro-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (5R,10S,13R,17R)-17-[(2R)-6-chloro-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 70189725
• Molecular Formula: C29H47ClO
• Molecular Weight: 447.15 g/mol
• Exact Mass: 446.33
• IUPAC Name: (5R,10S,13R,17R)-17-[(2R)-6-chloro-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
• SMILES: C[C@H](CCCC(C)(C)Cl)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O)C(C)(C)[C@@H]1CC3
• InChI: InChI=1S/C29H47ClO/c1-19(9-8-16-26(2,3)30)21-11-12-22-20-10-13-24-27(4,5)25(31)15-18-29(24,7)23(20)14-17-28(21,22)6/h12,19,21,24-25,31H,8-11,13-18H2,1-7H3/t19-,21-,24+,25?,28-,29-/m1/s1
• InChIKey: WAOSKUCCBSOAKI-JGILWZLBSA-N
• XLogP: 8.45
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.15
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,10S,13R,17R)-17-[(2R)-6-chloro-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (5R,10S,13R,17R)-17-[(2R)-6-chloro-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 70189725) is (5R,10S,13R,17R)-17-[(2R)-6-chloro-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (5R,10S,13R,17R)-17-[(2R)-6-chloro-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (5R,10S,13R,17R)-17-[(2R)-6-chloro-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol is C[C@H](CCCC(C)(C)Cl)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O)C(C)(C)[C@@H]1CC3.

What is the InChIKey of (5R,10S,13R,17R)-17-[(2R)-6-chloro-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is WAOSKUCCBSOAKI-JGILWZLBSA-N. The full InChI is InChI=1S/C29H47ClO/c1-19(9-8-16-26(2,3)30)21-11-12-22-20-10-13-24-27(4,5)25(31)15-18-29(24,7)23(20)14-17-28(21,22)6/h12,19,21,24-25,31H,8-11,13-18H2,1-7H3/t19-,21-,24+,25?,28-,29-/m1/s1.

What are the key properties of (5R,10S,13R,17R)-17-[(2R)-6-chloro-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

(5R,10S,13R,17R)-17-[(2R)-6-chloro-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 447.15 g/mol, XLogP of 8.45, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10S,13R,17R)-17-[(2R)-6-chloro-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 70189725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).