methyl (4R)-4-[(3R,7R,14S)-3,7-diacetyloxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C29H42O7 — CID 144713980

About methyl (4R)-4-[(3R,7R,14S)-3,7-diacetyloxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(3R,7R,14S)-3,7-diacetyloxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 144713980) has the molecular formula C29H42O7 and a molecular weight of 502.65 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,7R,14S)-3,7-diacetyloxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[(3R,7R,14S)-3,7-diacetyloxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 144713980
• Molecular Formula: C29H42O7
• Molecular Weight: 502.65 g/mol
• Exact Mass: 502.29
• IUPAC Name: methyl (4R)-4-[(3R,7R,14S)-3,7-diacetyloxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CC[C@@H](C)C1=CC(=O)[C@H]2C3C(OC(C)=O)CC4C[C@H](OC(C)=O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C29H42O7/c1-16(7-8-25(33)34-6)22-15-23(32)27-26-21(10-12-29(22,27)5)28(4)11-9-20(35-17(2)30)13-19(28)14-24(26)36-18(3)31/h15-16,19-21,24,26-27H,7-14H2,1-6H3/t16-,19?,20-,21?,24?,26?,27+,28?,29?/m1/s1
• InChIKey: IGKDTWGLOVLEJC-FJYOIJNGSA-N
• XLogP: 4.81
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.65
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(3R,7R,14S)-3,7-diacetyloxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methyl (4R)-4-[(3R,7R,14S)-3,7-diacetyloxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 144713980) is methyl (4R)-4-[(3R,7R,14S)-3,7-diacetyloxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for methyl (4R)-4-[(3R,7R,14S)-3,7-diacetyloxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for methyl (4R)-4-[(3R,7R,14S)-3,7-diacetyloxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)C1=CC(=O)[C@H]2C3C(OC(C)=O)CC4C[C@H](OC(C)=O)CCC4(C)C3CCC12C.

What is the InChIKey of methyl (4R)-4-[(3R,7R,14S)-3,7-diacetyloxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is IGKDTWGLOVLEJC-FJYOIJNGSA-N. The full InChI is InChI=1S/C29H42O7/c1-16(7-8-25(33)34-6)22-15-23(32)27-26-21(10-12-29(22,27)5)28(4)11-9-20(35-17(2)30)13-19(28)14-24(26)36-18(3)31/h15-16,19-21,24,26-27H,7-14H2,1-6H3/t16-,19?,20-,21?,24?,26?,27+,28?,29?/m1/s1.

What are the key properties of methyl (4R)-4-[(3R,7R,14S)-3,7-diacetyloxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

methyl (4R)-4-[(3R,7R,14S)-3,7-diacetyloxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 502.65 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(3R,7R,14S)-3,7-diacetyloxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 144713980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).