[(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-ethylsulfanylhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C38H58O6S — CID 178179138

About [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-ethylsulfanylhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-ethylsulfanylhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 178179138) has the molecular formula C38H58O6S and a molecular weight of 642.94 g/mol. Its IUPAC name is [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-ethylsulfanylhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-ethylsulfanylhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
• PubChem CID: 178179138
• Molecular Formula: C38H58O6S
• Molecular Weight: 642.94 g/mol
• Exact Mass: 642.40
• IUPAC Name: [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-ethylsulfanylhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
• SMILES: CCSCCCC/C=C(\C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC5C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C38H58O6S/c1-7-45-22-10-8-9-11-25(2)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)43-36-17-16-34(42-27(4)40)35(44-36)24-41-26(3)39/h11-12,16-17,29-36H,7-10,13-15,18-24H2,1-6H3/b25-11+/t29-,30-,31+,32-,33-,34-,35+,36?,37-,38+/m0/s1
• InChIKey: IPRRBVOQLLFUEC-XLNWJANDSA-N
• XLogP: 8.60
• TPSA: 71.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.94
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-ethylsulfanylhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

The IUPAC name of [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-ethylsulfanylhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 178179138) is [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-ethylsulfanylhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-ethylsulfanylhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-ethylsulfanylhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CCSCCCC/C=C(\C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC5C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-ethylsulfanylhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

The InChIKey is IPRRBVOQLLFUEC-XLNWJANDSA-N. The full InChI is InChI=1S/C38H58O6S/c1-7-45-22-10-8-9-11-25(2)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)43-36-17-16-34(42-27(4)40)35(44-36)24-41-26(3)39/h11-12,16-17,29-36H,7-10,13-15,18-24H2,1-6H3/b25-11+/t29-,30-,31+,32-,33-,34-,35+,36?,37-,38+/m0/s1.

What are the key properties of [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-ethylsulfanylhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

[(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-ethylsulfanylhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 642.94 g/mol, XLogP of 8.60, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-ethylsulfanylhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 178179138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).