[(3S,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-14-ethenyl-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C35H56O5 — CID 155377128

About [(3S,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-14-ethenyl-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-14-ethenyl-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 155377128) has the molecular formula C35H56O5 and a molecular weight of 556.83 g/mol. Its IUPAC name is [(3S,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-14-ethenyl-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-14-ethenyl-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 155377128
• Molecular Formula: C35H56O5
• Molecular Weight: 556.83 g/mol
• Exact Mass: 556.41
• IUPAC Name: [(3S,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-14-ethenyl-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: C=C[C@@]12CC[C@H]([C@H](C)[C@H](CCC(C)(C)O)OC(C)=O)[C@@]1(C)CCC1=C2CCC2C(C)(C)[C@@H](OC(C)=O)CC[C@]12C
• InChI: InChI=1S/C35H56O5/c1-11-35-21-15-25(22(2)28(39-23(3)36)16-18-31(5,6)38)34(35,10)20-14-26-27(35)12-13-29-32(7,8)30(40-24(4)37)17-19-33(26,29)9/h11,22,25,28-30,38H,1,12-21H2,2-10H3/t22-,25+,28-,29?,30-,33+,34+,35-/m0/s1
• InChIKey: NMQGJYBEMQUAOU-ZPYKTTLPSA-N
• XLogP: 7.95
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.83
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-14-ethenyl-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3S,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-14-ethenyl-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 155377128) is [(3S,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-14-ethenyl-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(3S,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-14-ethenyl-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(3S,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-14-ethenyl-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is C=C[C@@]12CC[C@H]([C@H](C)[C@H](CCC(C)(C)O)OC(C)=O)[C@@]1(C)CCC1=C2CCC2C(C)(C)[C@@H](OC(C)=O)CC[C@]12C.

What is the InChIKey of [(3S,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-14-ethenyl-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is NMQGJYBEMQUAOU-ZPYKTTLPSA-N. The full InChI is InChI=1S/C35H56O5/c1-11-35-21-15-25(22(2)28(39-23(3)36)16-18-31(5,6)38)34(35,10)20-14-26-27(35)12-13-29-32(7,8)30(40-24(4)37)17-19-33(26,29)9/h11,22,25,28-30,38H,1,12-21H2,2-10H3/t22-,25+,28-,29?,30-,33+,34+,35-/m0/s1.

What are the key properties of [(3S,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-14-ethenyl-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[(3S,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-14-ethenyl-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 556.83 g/mol, XLogP of 7.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-14-ethenyl-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 155377128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).