methyl (2R)-2-[(5R,10R,13S,14R,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate

C31H48O4 — CID 21147344

About methyl (2R)-2-[(5R,10R,13S,14R,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate

methyl (2R)-2-[(5R,10R,13S,14R,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate (PubChem CID 21147344) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is methyl (2R)-2-[(5R,10R,13S,14R,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[(5R,10R,13S,14R,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate
• PubChem CID: 21147344
• Molecular Formula: C31H48O4
• Molecular Weight: 484.72 g/mol
• Exact Mass: 484.36
• IUPAC Name: methyl (2R)-2-[(5R,10R,13S,14R,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate
• SMILES: COC(=O)[C@H](CCC=C(C)C)[C@@H]1[C@@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3CC[C@@]12C
• InChI: InChI=1S/C31H48O4/c1-19(2)10-9-11-20(27(34)35-8)26-23(32)18-31(7)22-12-13-24-28(3,4)25(33)15-16-29(24,5)21(22)14-17-30(26,31)6/h10,12,20-21,23-24,26,32H,9,11,13-18H2,1-8H3/t20-,21?,23+,24+,26-,29-,30+,31+/m1/s1
• InChIKey: ZLOYHDGVJFCYJK-ISHUYNLYSA-N
• XLogP: 6.67
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.72
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(5R,10R,13S,14R,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate?

The IUPAC name of methyl (2R)-2-[(5R,10R,13S,14R,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate (CID 21147344) is methyl (2R)-2-[(5R,10R,13S,14R,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate.

What is the SMILES notation for methyl (2R)-2-[(5R,10R,13S,14R,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate?

The canonical SMILES for methyl (2R)-2-[(5R,10R,13S,14R,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate is COC(=O)[C@H](CCC=C(C)C)[C@@H]1[C@@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3CC[C@@]12C.

What is the InChIKey of methyl (2R)-2-[(5R,10R,13S,14R,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate?

The InChIKey is ZLOYHDGVJFCYJK-ISHUYNLYSA-N. The full InChI is InChI=1S/C31H48O4/c1-19(2)10-9-11-20(27(34)35-8)26-23(32)18-31(7)22-12-13-24-28(3,4)25(33)15-16-29(24,5)21(22)14-17-30(26,31)6/h10,12,20-21,23-24,26,32H,9,11,13-18H2,1-8H3/t20-,21?,23+,24+,26-,29-,30+,31+/m1/s1.

What are the key properties of methyl (2R)-2-[(5R,10R,13S,14R,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate?

methyl (2R)-2-[(5R,10R,13S,14R,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate has a molecular weight of 484.72 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[(5R,10R,13S,14R,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate is sourced from PubChem (CID 21147344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).