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

C26H44O4 — CID 133145226

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

methyl (4S)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3-hydroxy-12-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 133145226) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is methyl (4S)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3-hydroxy-12-methoxy-10,13-dimethyl-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 (4S)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3-hydroxy-12-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 133145226
• Molecular Formula: C26H44O4
• Molecular Weight: 420.63 g/mol
• Exact Mass: 420.32
• IUPAC Name: methyl (4S)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3-hydroxy-12-methoxy-10,13-dimethyl-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)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C[C@@H](OC)[C@]21C
• InChI: InChI=1S/C26H44O4/c1-16(6-11-24(28)30-5)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,2)22(19)15-23(29-4)26(20,21)3/h16-23,27H,6-15H2,1-5H3/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m0/s1
• InChIKey: HZEWRXKYFZWKIP-RYQGPESLSA-N
• XLogP: 5.22
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.63
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3-hydroxy-12-methoxy-10,13-dimethyl-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 (4S)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3-hydroxy-12-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 133145226) is methyl (4S)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3-hydroxy-12-methoxy-10,13-dimethyl-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 (4S)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3-hydroxy-12-methoxy-10,13-dimethyl-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 (4S)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3-hydroxy-12-methoxy-10,13-dimethyl-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)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C[C@@H](OC)[C@]21C.

What is the InChIKey of methyl (4S)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3-hydroxy-12-methoxy-10,13-dimethyl-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 HZEWRXKYFZWKIP-RYQGPESLSA-N. The full InChI is InChI=1S/C26H44O4/c1-16(6-11-24(28)30-5)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,2)22(19)15-23(29-4)26(20,21)3/h16-23,27H,6-15H2,1-5H3/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m0/s1.

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

methyl (4S)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3-hydroxy-12-methoxy-10,13-dimethyl-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 420.63 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3-hydroxy-12-methoxy-10,13-dimethyl-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 133145226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).