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

C34H54O6 — CID 155377116

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

[(3S,10S,13R,14R,17R)-17-[(2S)-3-acetyloxy-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 155377116) has the molecular formula C34H54O6 and a molecular weight of 558.80 g/mol. Its IUPAC name is [(3S,10S,13R,14R,17R)-17-[(2S)-3-acetyloxy-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-4,4,10,13,14-pentamethyl-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,14R,17R)-17-[(2S)-3-acetyloxy-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 155377116
• Molecular Formula: C34H54O6
• Molecular Weight: 558.80 g/mol
• Exact Mass: 558.39
• IUPAC Name: [(3S,10S,13R,14R,17R)-17-[(2S)-3-acetyloxy-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)OC(CC(=O)C(C)(C)O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)C1CC3
• InChI: InChI=1S/C34H54O6/c1-20(26(39-21(2)35)19-28(37)31(6,7)38)23-13-17-34(10)25-11-12-27-30(4,5)29(40-22(3)36)15-16-32(27,8)24(25)14-18-33(23,34)9/h20,23,26-27,29,38H,11-19H2,1-10H3/t20-,23+,26?,27?,29-,32+,33+,34-/m0/s1
• InChIKey: QOQDZTBBPHIABU-GCYACBEOSA-N
• XLogP: 6.97
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.80
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,10S,13R,14R,17R)-17-[(2S)-3-acetyloxy-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-4,4,10,13,14-pentamethyl-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,14R,17R)-17-[(2S)-3-acetyloxy-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 155377116) is [(3S,10S,13R,14R,17R)-17-[(2S)-3-acetyloxy-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-4,4,10,13,14-pentamethyl-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,14R,17R)-17-[(2S)-3-acetyloxy-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-4,4,10,13,14-pentamethyl-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,14R,17R)-17-[(2S)-3-acetyloxy-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC(CC(=O)C(C)(C)O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)C1CC3.

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

The InChIKey is QOQDZTBBPHIABU-GCYACBEOSA-N. The full InChI is InChI=1S/C34H54O6/c1-20(26(39-21(2)35)19-28(37)31(6,7)38)23-13-17-34(10)25-11-12-27-30(4,5)29(40-22(3)36)15-16-32(27,8)24(25)14-18-33(23,34)9/h20,23,26-27,29,38H,11-19H2,1-10H3/t20-,23+,26?,27?,29-,32+,33+,34-/m0/s1.

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

[(3S,10S,13R,14R,17R)-17-[(2S)-3-acetyloxy-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 558.80 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10S,13R,14R,17R)-17-[(2S)-3-acetyloxy-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 155377116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).