methyl (4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C29H42O6 — CID 10951017

About methyl (4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 10951017) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is methyl (4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 10951017
• Molecular Formula: C29H42O6
• Molecular Weight: 486.65 g/mol
• Exact Mass: 486.30
• IUPAC Name: methyl (4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C
• InChI: InChI=1S/C29H42O6/c1-17(7-12-27(32)33-6)23-10-11-24-22-9-8-20-15-21(34-18(2)30)13-14-28(20,4)25(22)16-26(29(23,24)5)35-19(3)31/h8,15,17,22-26H,7,9-14,16H2,1-6H3/t17-,22+,23-,24+,25+,26+,28+,29-/m1/s1
• InChIKey: LIZSKDAUVXPLRE-HOFHHYGISA-N
• XLogP: 5.75
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.65
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methyl (4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 10951017) is methyl (4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for methyl (4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for methyl (4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C.

What is the InChIKey of methyl (4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is LIZSKDAUVXPLRE-HOFHHYGISA-N. The full InChI is InChI=1S/C29H42O6/c1-17(7-12-27(32)33-6)23-10-11-24-22-9-8-20-15-21(34-18(2)30)13-14-28(20,4)25(22)16-26(29(23,24)5)35-19(3)31/h8,15,17,22-26H,7,9-14,16H2,1-6H3/t17-,22+,23-,24+,25+,26+,28+,29-/m1/s1.

What are the key properties of methyl (4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

methyl (4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 486.65 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 10951017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).