[(2R,3S,6S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2E,4E)-6-methoxyhexa-2,4-dien-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

C36H52O7 — CID 178179170

About [(2R,3S,6S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2E,4E)-6-methoxyhexa-2,4-dien-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,6S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2E,4E)-6-methoxyhexa-2,4-dien-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 178179170) has the molecular formula C36H52O7 and a molecular weight of 596.81 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2E,4E)-6-methoxyhexa-2,4-dien-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,6S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2E,4E)-6-methoxyhexa-2,4-dien-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: 178179170
• Molecular Formula: C36H52O7
• Molecular Weight: 596.81 g/mol
• Exact Mass: 596.37
• IUPAC Name: [(2R,3S,6S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2E,4E)-6-methoxyhexa-2,4-dien-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: COC/C=C/C=C(\C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C36H52O7/c1-23(9-7-8-20-39-6)29-12-13-30-28-11-10-26-21-27(16-18-35(26,4)31(28)17-19-36(29,30)5)42-34-15-14-32(41-25(3)38)33(43-34)22-40-24(2)37/h7-10,14-15,27-34H,11-13,16-22H2,1-6H3/b8-7+,23-9+/t27-,28-,29+,30-,31-,32-,33+,34-,35-,36+/m0/s1
• InChIKey: UPIWAOUCLFIDRJ-BWXATSSKSA-N
• XLogP: 6.88
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.81
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2E,4E)-6-methoxyhexa-2,4-dien-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,6S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2E,4E)-6-methoxyhexa-2,4-dien-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 178179170) is [(2R,3S,6S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2E,4E)-6-methoxyhexa-2,4-dien-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,6S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2E,4E)-6-methoxyhexa-2,4-dien-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,6S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2E,4E)-6-methoxyhexa-2,4-dien-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 COC/C=C/C=C(\C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5C=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,6S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2E,4E)-6-methoxyhexa-2,4-dien-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 UPIWAOUCLFIDRJ-BWXATSSKSA-N. The full InChI is InChI=1S/C36H52O7/c1-23(9-7-8-20-39-6)29-12-13-30-28-11-10-26-21-27(16-18-35(26,4)31(28)17-19-36(29,30)5)42-34-15-14-32(41-25(3)38)33(43-34)22-40-24(2)37/h7-10,14-15,27-34H,11-13,16-22H2,1-6H3/b8-7+,23-9+/t27-,28-,29+,30-,31-,32-,33+,34-,35-,36+/m0/s1.

What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2E,4E)-6-methoxyhexa-2,4-dien-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,6S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2E,4E)-6-methoxyhexa-2,4-dien-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 596.81 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,6S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2E,4E)-6-methoxyhexa-2,4-dien-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 178179170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).