(8R,9S,13S,14S,17R)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C28H36O3 — CID 70187645

About (8R,9S,13S,14S,17R)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(8R,9S,13S,14S,17R)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 70187645) has the molecular formula C28H36O3 and a molecular weight of 420.59 g/mol. Its IUPAC name is (8R,9S,13S,14S,17R)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,17R)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
• PubChem CID: 70187645
• Molecular Formula: C28H36O3
• Molecular Weight: 420.59 g/mol
• Exact Mass: 420.27
• IUPAC Name: (8R,9S,13S,14S,17R)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
• SMILES: COc1cc2c(cc1Cc1cc(C)c(O)c(C)c1)[C@H]1CC[C@]3(C)[C@H](O)CC[C@H]3[C@@H]1CC2
• InChI: InChI=1S/C28H36O3/c1-16-11-18(12-17(2)27(16)30)13-20-14-23-19(15-25(20)31-4)5-6-22-21(23)9-10-28(3)24(22)7-8-26(28)29/h11-12,14-15,21-22,24,26,29-30H,5-10,13H2,1-4H3/t21-,22+,24-,26+,28-/m0/s1
• InChIKey: NHCPANLWDHVVED-KRDYGAQZSA-N
• XLogP: 5.83
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.59
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17R)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?

The IUPAC name of (8R,9S,13S,14S,17R)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 70187645) is (8R,9S,13S,14S,17R)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for (8R,9S,13S,14S,17R)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?

The canonical SMILES for (8R,9S,13S,14S,17R)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is COc1cc2c(cc1Cc1cc(C)c(O)c(C)c1)[C@H]1CC[C@]3(C)[C@H](O)CC[C@H]3[C@@H]1CC2.

What is the InChIKey of (8R,9S,13S,14S,17R)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?

The InChIKey is NHCPANLWDHVVED-KRDYGAQZSA-N. The full InChI is InChI=1S/C28H36O3/c1-16-11-18(12-17(2)27(16)30)13-20-14-23-19(15-25(20)31-4)5-6-22-21(23)9-10-28(3)24(22)7-8-26(28)29/h11-12,14-15,21-22,24,26,29-30H,5-10,13H2,1-4H3/t21-,22+,24-,26+,28-/m0/s1.

What are the key properties of (8R,9S,13S,14S,17R)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?

(8R,9S,13S,14S,17R)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 420.59 g/mol, XLogP of 5.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,17R)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 70187645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).