[(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-5-methoxypent-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

C35H52O7 — CID 178179191

About [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-5-methoxypent-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)-5-methoxypent-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 178179191) has the molecular formula C35H52O7 and a molecular weight of 584.79 g/mol. Its IUPAC name is [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-5-methoxypent-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)-5-methoxypent-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: 178179191
• Molecular Formula: C35H52O7
• Molecular Weight: 584.79 g/mol
• Exact Mass: 584.37
• IUPAC Name: [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-5-methoxypent-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: COCC/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/C35H52O7/c1-22(8-7-19-38-6)28-11-12-29-27-10-9-25-20-26(15-17-34(25,4)30(27)16-18-35(28,29)5)41-33-14-13-31(40-24(3)37)32(42-33)21-39-23(2)36/h8-9,13-14,26-33H,7,10-12,15-21H2,1-6H3/b22-8+/t26-,27-,28+,29-,30-,31-,32+,33?,34-,35+/m0/s1
• InChIKey: SWVDTOIEQTYSRH-SYHDWAMQSA-N
• XLogP: 6.71
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.79
LogP ≤ 5	6.71
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)-5-methoxypent-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)-5-methoxypent-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 178179191) is [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-5-methoxypent-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)-5-methoxypent-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)-5-methoxypent-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 COCC/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)-5-methoxypent-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 SWVDTOIEQTYSRH-SYHDWAMQSA-N. The full InChI is InChI=1S/C35H52O7/c1-22(8-7-19-38-6)28-11-12-29-27-10-9-25-20-26(15-17-34(25,4)30(27)16-18-35(28,29)5)41-33-14-13-31(40-24(3)37)32(42-33)21-39-23(2)36/h8-9,13-14,26-33H,7,10-12,15-21H2,1-6H3/b22-8+/t26-,27-,28+,29-,30-,31-,32+,33?,34-,35+/m0/s1.

What are the key properties of [(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-5-methoxypent-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)-5-methoxypent-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 584.79 g/mol, XLogP of 6.71, 9 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)-5-methoxypent-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 178179191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).