methyl 4-[(3R,5S,6S)-3,6,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C27H46O2 — CID 58666296

About methyl 4-[(3R,5S,6S)-3,6,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl 4-[(3R,5S,6S)-3,6,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 58666296) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is methyl 4-[(3R,5S,6S)-3,6,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 4-[(3R,5S,6S)-3,6,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 58666296
• Molecular Formula: C27H46O2
• Molecular Weight: 402.66 g/mol
• Exact Mass: 402.35
• IUPAC Name: methyl 4-[(3R,5S,6S)-3,6,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CCC(C)C1CCC2C3C[C@H](C)[C@@H]4C[C@H](C)CCC4(C)C3CCC12C
• InChI: InChI=1S/C27H46O2/c1-17-11-13-27(5)23-12-14-26(4)21(18(2)7-10-25(28)29-6)8-9-22(26)20(23)16-19(3)24(27)15-17/h17-24H,7-16H2,1-6H3/t17-,18?,19+,20?,21?,22?,23?,24+,26?,27?/m1/s1
• InChIKey: HDTGBZZMFFLZHC-XBSZPPLRSA-N
• XLogP: 7.12
• 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	402.66
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R,5S,6S)-3,6,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methyl 4-[(3R,5S,6S)-3,6,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 58666296) is methyl 4-[(3R,5S,6S)-3,6,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for methyl 4-[(3R,5S,6S)-3,6,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for methyl 4-[(3R,5S,6S)-3,6,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CCC(C)C1CCC2C3C[C@H](C)[C@@H]4C[C@H](C)CCC4(C)C3CCC12C.

What is the InChIKey of methyl 4-[(3R,5S,6S)-3,6,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is HDTGBZZMFFLZHC-XBSZPPLRSA-N. The full InChI is InChI=1S/C27H46O2/c1-17-11-13-27(5)23-12-14-26(4)21(18(2)7-10-25(28)29-6)8-9-22(26)20(23)16-19(3)24(27)15-17/h17-24H,7-16H2,1-6H3/t17-,18?,19+,20?,21?,22?,23?,24+,26?,27?/m1/s1.

What are the key properties of methyl 4-[(3R,5S,6S)-3,6,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

methyl 4-[(3R,5S,6S)-3,6,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 402.66 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3R,5S,6S)-3,6,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 58666296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).