[(3S,10S,13R,17R)-10,13,14-trimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C32H52O2 — CID 91746804

About [(3S,10S,13R,17R)-10,13,14-trimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,10S,13R,17R)-10,13,14-trimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 91746804) has the molecular formula C32H52O2 and a molecular weight of 468.77 g/mol. Its IUPAC name is [(3S,10S,13R,17R)-10,13,14-trimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,10S,13R,17R)-10,13,14-trimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 91746804
• Molecular Formula: C32H52O2
• Molecular Weight: 468.77 g/mol
• Exact Mass: 468.40
• IUPAC Name: [(3S,10S,13R,17R)-10,13,14-trimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
• SMILES: C/C=C(\CC[C@@H](C)[C@H]1CCC2(C)C3=CCC4C[C@@H](OC(C)=O)CC[C@]4(C)C3CC[C@]12C)C(C)C
• InChI: InChI=1S/C32H52O2/c1-9-24(21(2)3)11-10-22(4)27-15-18-32(8)29-13-12-25-20-26(34-23(5)33)14-17-30(25,6)28(29)16-19-31(27,32)7/h9,13,21-22,25-28H,10-12,14-20H2,1-8H3/b24-9+/t22-,25?,26+,27-,28?,30+,31-,32?/m1/s1
• InChIKey: UKBUAVLRSUYDBZ-AWNLEHAGSA-N
• XLogP: 8.91
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.77
LogP ≤ 5	8.91
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,10S,13R,17R)-10,13,14-trimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3S,10S,13R,17R)-10,13,14-trimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 91746804) is [(3S,10S,13R,17R)-10,13,14-trimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(3S,10S,13R,17R)-10,13,14-trimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(3S,10S,13R,17R)-10,13,14-trimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is C/C=C(\CC[C@@H](C)[C@H]1CCC2(C)C3=CCC4C[C@@H](OC(C)=O)CC[C@]4(C)C3CC[C@]12C)C(C)C.

What is the InChIKey of [(3S,10S,13R,17R)-10,13,14-trimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is UKBUAVLRSUYDBZ-AWNLEHAGSA-N. The full InChI is InChI=1S/C32H52O2/c1-9-24(21(2)3)11-10-22(4)27-15-18-32(8)29-13-12-25-20-26(34-23(5)33)14-17-30(25,6)28(29)16-19-31(27,32)7/h9,13,21-22,25-28H,10-12,14-20H2,1-8H3/b24-9+/t22-,25?,26+,27-,28?,30+,31-,32?/m1/s1.

What are the key properties of [(3S,10S,13R,17R)-10,13,14-trimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?

[(3S,10S,13R,17R)-10,13,14-trimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 468.77 g/mol, XLogP of 8.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10S,13R,17R)-10,13,14-trimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 91746804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).