[(3R,5R,10R,13S,14R,17S)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

C30H46O3 — CID 125036116

About [(3R,5R,10R,13S,14R,17S)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3R,5R,10R,13S,14R,17S)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 125036116) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is [(3R,5R,10R,13S,14R,17S)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,5R,10R,13S,14R,17S)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 125036116
• Molecular Formula: C30H46O3
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34
• IUPAC Name: [(3R,5R,10R,13S,14R,17S)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H](CC[C@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@@]2(O)C1
• InChI: InChI=1S/C30H46O3/c1-19(2)20(3)8-9-21(4)25-10-11-26-24-13-17-30(32)18-23(33-22(5)31)12-16-29(30,7)27(24)14-15-28(25,26)6/h8-9,13-14,19-21,23,25-26,32H,10-12,15-18H2,1-7H3/b9-8+/t20-,21+,23+,25-,26-,28-,29+,30+/m0/s1
• InChIKey: UJZUPCLEQOADBH-HIAMJAMUSA-N
• XLogP: 7.02
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.70
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,10R,13S,14R,17S)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3R,5R,10R,13S,14R,17S)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 125036116) is [(3R,5R,10R,13S,14R,17S)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(3R,5R,10R,13S,14R,17S)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(3R,5R,10R,13S,14R,17S)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H](CC[C@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@@]2(O)C1.

What is the InChIKey of [(3R,5R,10R,13S,14R,17S)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is UJZUPCLEQOADBH-HIAMJAMUSA-N. The full InChI is InChI=1S/C30H46O3/c1-19(2)20(3)8-9-21(4)25-10-11-26-24-13-17-30(32)18-23(33-22(5)31)12-16-29(30,7)27(24)14-15-28(25,26)6/h8-9,13-14,19-21,23,25-26,32H,10-12,15-18H2,1-7H3/b9-8+/t20-,21+,23+,25-,26-,28-,29+,30+/m0/s1.

What are the key properties of [(3R,5R,10R,13S,14R,17S)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?

[(3R,5R,10R,13S,14R,17S)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 454.70 g/mol, XLogP of 7.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R,10R,13S,14R,17S)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 125036116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).