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

C31H46O4 — CID 163000186

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

methyl (E,6R)-6-[(5S,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate (PubChem CID 163000186) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is methyl (E,6R)-6-[(5S,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate.

Molecular Properties

• Compound Name: methyl (E,6R)-6-[(5S,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate
• PubChem CID: 163000186
• Molecular Formula: C31H46O4
• Molecular Weight: 482.71 g/mol
• Exact Mass: 482.34
• IUPAC Name: methyl (E,6R)-6-[(5S,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate
• SMILES: COC(=O)/C(C)=C/CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
• InChI: InChI=1S/C31H46O4/c1-19(10-9-11-20(2)27(34)35-8)23-18-26(33)31(7)22-12-13-24-28(3,4)25(32)15-16-29(24,5)21(22)14-17-30(23,31)6/h11-12,14,19,23-24,26,33H,9-10,13,15-18H2,1-8H3/b20-11+/t19-,23-,24-,26+,29-,30-,31-/m1/s1
• InChIKey: PZYKRMIXRNQHNG-SHFURUHOSA-N
• XLogP: 6.59
• 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	482.71
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (E,6R)-6-[(5S,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate (CID 163000186) is methyl (E,6R)-6-[(5S,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate.

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

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

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

The InChIKey is PZYKRMIXRNQHNG-SHFURUHOSA-N. The full InChI is InChI=1S/C31H46O4/c1-19(10-9-11-20(2)27(34)35-8)23-18-26(33)31(7)22-12-13-24-28(3,4)25(32)15-16-29(24,5)21(22)14-17-30(23,31)6/h11-12,14,19,23-24,26,33H,9-10,13,15-18H2,1-8H3/b20-11+/t19-,23-,24-,26+,29-,30-,31-/m1/s1.

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

methyl (E,6R)-6-[(5S,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate has a molecular weight of 482.71 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,6R)-6-[(5S,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate is sourced from PubChem (CID 163000186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).