(5R,8S,9S,10S,11S,14R)-17-[(2R)-4,4-dimethoxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one

C28H46O4 — CID 155531556

About (5R,8S,9S,10S,11S,14R)-17-[(2R)-4,4-dimethoxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one

(5R,8S,9S,10S,11S,14R)-17-[(2R)-4,4-dimethoxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 155531556) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is (5R,8S,9S,10S,11S,14R)-17-[(2R)-4,4-dimethoxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (5R,8S,9S,10S,11S,14R)-17-[(2R)-4,4-dimethoxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 155531556
• Molecular Formula: C28H46O4
• Molecular Weight: 446.67 g/mol
• Exact Mass: 446.34
• IUPAC Name: (5R,8S,9S,10S,11S,14R)-17-[(2R)-4,4-dimethoxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: COC(C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)OC
• InChI: InChI=1S/C28H46O4/c1-17(15-23(31-7)32-8)18-9-13-27(5)19(18)16-20(29)24-26(4)12-11-22(30)25(2,3)21(26)10-14-28(24,27)6/h17,20-21,23-24,29H,9-16H2,1-8H3/t17-,20+,21+,24+,26+,27+,28+/m1/s1
• InChIKey: QEHVAYQQSJAVFD-VAGZOATASA-N
• XLogP: 5.92
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.67
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,8S,9S,10S,11S,14R)-17-[(2R)-4,4-dimethoxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (5R,8S,9S,10S,11S,14R)-17-[(2R)-4,4-dimethoxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 155531556) is (5R,8S,9S,10S,11S,14R)-17-[(2R)-4,4-dimethoxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (5R,8S,9S,10S,11S,14R)-17-[(2R)-4,4-dimethoxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (5R,8S,9S,10S,11S,14R)-17-[(2R)-4,4-dimethoxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one is COC(C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)OC.

What is the InChIKey of (5R,8S,9S,10S,11S,14R)-17-[(2R)-4,4-dimethoxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is QEHVAYQQSJAVFD-VAGZOATASA-N. The full InChI is InChI=1S/C28H46O4/c1-17(15-23(31-7)32-8)18-9-13-27(5)19(18)16-20(29)24-26(4)12-11-22(30)25(2,3)21(26)10-14-28(24,27)6/h17,20-21,23-24,29H,9-16H2,1-8H3/t17-,20+,21+,24+,26+,27+,28+/m1/s1.

What are the key properties of (5R,8S,9S,10S,11S,14R)-17-[(2R)-4,4-dimethoxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(5R,8S,9S,10S,11S,14R)-17-[(2R)-4,4-dimethoxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 446.67 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,9S,10S,11S,14R)-17-[(2R)-4,4-dimethoxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 155531556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).