[(3S,5R,10S,13S,14S,17S)-17-[(E,2S)-5,6-dimethylhept-4-en-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

C33H54O2 — CID 91748241

About [(3S,5R,10S,13S,14S,17S)-17-[(E,2S)-5,6-dimethylhept-4-en-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,5R,10S,13S,14S,17S)-17-[(E,2S)-5,6-dimethylhept-4-en-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 91748241) has the molecular formula C33H54O2 and a molecular weight of 482.79 g/mol. Its IUPAC name is [(3S,5R,10S,13S,14S,17S)-17-[(E,2S)-5,6-dimethylhept-4-en-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,5R,10S,13S,14S,17S)-17-[(E,2S)-5,6-dimethylhept-4-en-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: 91748241
• Molecular Formula: C33H54O2
• Molecular Weight: 482.79 g/mol
• Exact Mass: 482.41
• IUPAC Name: [(3S,5R,10S,13S,14S,17S)-17-[(E,2S)-5,6-dimethylhept-4-en-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)O[C@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@@]1(C)CC[C@@H]([C@@H](C)C/C=C(\C)C(C)C)[C@]1(C)CC3
• InChI: InChI=1S/C33H54O2/c1-21(2)22(3)11-12-23(4)25-15-19-33(10)27-13-14-28-30(6,7)29(35-24(5)34)17-18-31(28,8)26(27)16-20-32(25,33)9/h11,21,23,25,28-29H,12-20H2,1-10H3/b22-11+/t23-,25-,28-,29-,31+,32-,33+/m0/s1
• InChIKey: DJFUFRXAOIPMAV-PVSYPZCSSA-N
• XLogP: 9.30
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.79
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,10S,13S,14S,17S)-17-[(E,2S)-5,6-dimethylhept-4-en-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,5R,10S,13S,14S,17S)-17-[(E,2S)-5,6-dimethylhept-4-en-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 91748241) is [(3S,5R,10S,13S,14S,17S)-17-[(E,2S)-5,6-dimethylhept-4-en-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,5R,10S,13S,14S,17S)-17-[(E,2S)-5,6-dimethylhept-4-en-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,5R,10S,13S,14S,17S)-17-[(E,2S)-5,6-dimethylhept-4-en-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)O[C@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@@]1(C)CC[C@@H]([C@@H](C)C/C=C(\C)C(C)C)[C@]1(C)CC3.

What is the InChIKey of [(3S,5R,10S,13S,14S,17S)-17-[(E,2S)-5,6-dimethylhept-4-en-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 DJFUFRXAOIPMAV-PVSYPZCSSA-N. The full InChI is InChI=1S/C33H54O2/c1-21(2)22(3)11-12-23(4)25-15-19-33(10)27-13-14-28-30(6,7)29(35-24(5)34)17-18-31(28,8)26(27)16-20-32(25,33)9/h11,21,23,25,28-29H,12-20H2,1-10H3/b22-11+/t23-,25-,28-,29-,31+,32-,33+/m0/s1.

What are the key properties of [(3S,5R,10S,13S,14S,17S)-17-[(E,2S)-5,6-dimethylhept-4-en-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,5R,10S,13S,14S,17S)-17-[(E,2S)-5,6-dimethylhept-4-en-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 482.79 g/mol, XLogP of 9.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,10S,13S,14S,17S)-17-[(E,2S)-5,6-dimethylhept-4-en-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 91748241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).