methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,10,12,13-tetramethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C27H44O2 — CID 58483082

About methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,10,12,13-tetramethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,10,12,13-tetramethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 58483082) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,10,12,13-tetramethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,10,12,13-tetramethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 58483082
• Molecular Formula: C27H44O2
• Molecular Weight: 400.65 g/mol
• Exact Mass: 400.33
• IUPAC Name: methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,10,12,13-tetramethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4C[C@H](C)CC[C@]4(C)[C@H]3C[C@H](C)[C@]12C
• InChI: InChI=1S/C27H44O2/c1-17-13-14-26(4)20(15-17)8-9-21-23-11-10-22(18(2)7-12-25(28)29-6)27(23,5)19(3)16-24(21)26/h8-9,17-24H,7,10-16H2,1-6H3/t17-,18-,19+,20-,21+,22-,23+,24+,26+,27-/m1/s1
• InChIKey: HNAFRSYXCMOVSZ-UFBKPDGGSA-N
• XLogP: 6.89
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.65
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,10,12,13-tetramethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,10,12,13-tetramethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 58483082) is methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,10,12,13-tetramethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,10,12,13-tetramethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,10,12,13-tetramethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4C[C@H](C)CC[C@]4(C)[C@H]3C[C@H](C)[C@]12C.

What is the InChIKey of methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,10,12,13-tetramethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is HNAFRSYXCMOVSZ-UFBKPDGGSA-N. The full InChI is InChI=1S/C27H44O2/c1-17-13-14-26(4)20(15-17)8-9-21-23-11-10-22(18(2)7-12-25(28)29-6)27(23,5)19(3)16-24(21)26/h8-9,17-24H,7,10-16H2,1-6H3/t17-,18-,19+,20-,21+,22-,23+,24+,26+,27-/m1/s1.

What are the key properties of methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,10,12,13-tetramethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,10,12,13-tetramethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 400.65 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,10,12,13-tetramethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 58483082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).