[5-[[(9S,10R,13R,14R,17S)-1-(5-acetyloxy-3-ethyl-3-hydroxypentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethyl-3-hydroxypentyl] acetate

C39H64O6S2 — CID 57246420

About [5-[[(9S,10R,13R,14R,17S)-1-(5-acetyloxy-3-ethyl-3-hydroxypentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethyl-3-hydroxypentyl] acetate

[5-[[(9S,10R,13R,14R,17S)-1-(5-acetyloxy-3-ethyl-3-hydroxypentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethyl-3-hydroxypentyl] acetate (PubChem CID 57246420) has the molecular formula C39H64O6S2 and a molecular weight of 693.07 g/mol. Its IUPAC name is [5-[[(9S,10R,13R,14R,17S)-1-(5-acetyloxy-3-ethyl-3-hydroxypentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethyl-3-hydroxypentyl] acetate.

Molecular Properties

• Compound Name: [5-[[(9S,10R,13R,14R,17S)-1-(5-acetyloxy-3-ethyl-3-hydroxypentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethyl-3-hydroxypentyl] acetate
• PubChem CID: 57246420
• Molecular Formula: C39H64O6S2
• Molecular Weight: 693.07 g/mol
• Exact Mass: 692.41
• IUPAC Name: [5-[[(9S,10R,13R,14R,17S)-1-(5-acetyloxy-3-ethyl-3-hydroxypentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethyl-3-hydroxypentyl] acetate
• SMILES: CC[C@H]1CC[C@H]2C3=CC=C4CC(SCCC(O)(CC)CCOC(C)=O)CC(SCCC(O)(CC)CCOC(C)=O)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C39H64O6S2/c1-8-29-12-14-33-32-13-11-30-25-31(46-23-19-38(42,9-2)17-21-44-27(4)40)26-35(37(30,7)34(32)15-16-36(29,33)6)47-24-20-39(43,10-3)18-22-45-28(5)41/h11,13,29,31,33-35,42-43H,8-10,12,14-26H2,1-7H3/t29-,31?,33-,34-,35?,36+,37-,38?,39?/m0/s1
• InChIKey: QEMOFUQHTNEIST-KFUBBONXSA-N
• XLogP: 8.68
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.07
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[[(9S,10R,13R,14R,17S)-1-(5-acetyloxy-3-ethyl-3-hydroxypentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethyl-3-hydroxypentyl] acetate?

The IUPAC name of [5-[[(9S,10R,13R,14R,17S)-1-(5-acetyloxy-3-ethyl-3-hydroxypentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethyl-3-hydroxypentyl] acetate (CID 57246420) is [5-[[(9S,10R,13R,14R,17S)-1-(5-acetyloxy-3-ethyl-3-hydroxypentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethyl-3-hydroxypentyl] acetate.

What is the SMILES notation for [5-[[(9S,10R,13R,14R,17S)-1-(5-acetyloxy-3-ethyl-3-hydroxypentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethyl-3-hydroxypentyl] acetate?

The canonical SMILES for [5-[[(9S,10R,13R,14R,17S)-1-(5-acetyloxy-3-ethyl-3-hydroxypentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethyl-3-hydroxypentyl] acetate is CC[C@H]1CC[C@H]2C3=CC=C4CC(SCCC(O)(CC)CCOC(C)=O)CC(SCCC(O)(CC)CCOC(C)=O)[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [5-[[(9S,10R,13R,14R,17S)-1-(5-acetyloxy-3-ethyl-3-hydroxypentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethyl-3-hydroxypentyl] acetate?

The InChIKey is QEMOFUQHTNEIST-KFUBBONXSA-N. The full InChI is InChI=1S/C39H64O6S2/c1-8-29-12-14-33-32-13-11-30-25-31(46-23-19-38(42,9-2)17-21-44-27(4)40)26-35(37(30,7)34(32)15-16-36(29,33)6)47-24-20-39(43,10-3)18-22-45-28(5)41/h11,13,29,31,33-35,42-43H,8-10,12,14-26H2,1-7H3/t29-,31?,33-,34-,35?,36+,37-,38?,39?/m0/s1.

What are the key properties of [5-[[(9S,10R,13R,14R,17S)-1-(5-acetyloxy-3-ethyl-3-hydroxypentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethyl-3-hydroxypentyl] acetate?

[5-[[(9S,10R,13R,14R,17S)-1-(5-acetyloxy-3-ethyl-3-hydroxypentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethyl-3-hydroxypentyl] acetate has a molecular weight of 693.07 g/mol, XLogP of 8.68, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(9S,10R,13R,14R,17S)-1-(5-acetyloxy-3-ethyl-3-hydroxypentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethyl-3-hydroxypentyl] acetate is sourced from PubChem (CID 57246420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).