[(3R,4R,6S)-3,4-diacetyloxy-6-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxyoxan-2-yl]methyl acetate

C39H62O9 — CID 140862383

About [(3R,4R,6S)-3,4-diacetyloxy-6-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxyoxan-2-yl]methyl acetate

[(3R,4R,6S)-3,4-diacetyloxy-6-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxyoxan-2-yl]methyl acetate (PubChem CID 140862383) has the molecular formula C39H62O9 and a molecular weight of 674.92 g/mol. Its IUPAC name is [(3R,4R,6S)-3,4-diacetyloxy-6-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4R,6S)-3,4-diacetyloxy-6-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxyoxan-2-yl]methyl acetate
• PubChem CID: 140862383
• Molecular Formula: C39H62O9
• Molecular Weight: 674.92 g/mol
• Exact Mass: 674.44
• IUPAC Name: [(3R,4R,6S)-3,4-diacetyloxy-6-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@H](OC2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)C(O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C39H62O9/c1-22(2)10-9-11-23(3)30-14-15-31-29-13-12-27-20-28(16-18-38(27,7)32(29)17-19-39(30,31)8)47-37-34(43)36(46-26(6)42)35(45-25(5)41)33(48-37)21-44-24(4)40/h12,22-23,28-37,43H,9-11,13-21H2,1-8H3/t23-,28?,29?,30-,31?,32?,33?,34?,35-,36-,37+,38+,39-/m1/s1
• InChIKey: PUBQHVXCEJLJOS-OYFBOWDWSA-N
• XLogP: 6.93
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.92
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6S)-3,4-diacetyloxy-6-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(3R,4R,6S)-3,4-diacetyloxy-6-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxyoxan-2-yl]methyl acetate (CID 140862383) is [(3R,4R,6S)-3,4-diacetyloxy-6-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,4R,6S)-3,4-diacetyloxy-6-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,4R,6S)-3,4-diacetyloxy-6-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxyoxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](OC2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)C(O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3R,4R,6S)-3,4-diacetyloxy-6-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxyoxan-2-yl]methyl acetate?

The InChIKey is PUBQHVXCEJLJOS-OYFBOWDWSA-N. The full InChI is InChI=1S/C39H62O9/c1-22(2)10-9-11-23(3)30-14-15-31-29-13-12-27-20-28(16-18-38(27,7)32(29)17-19-39(30,31)8)47-37-34(43)36(46-26(6)42)35(45-25(5)41)33(48-37)21-44-24(4)40/h12,22-23,28-37,43H,9-11,13-21H2,1-8H3/t23-,28?,29?,30-,31?,32?,33?,34?,35-,36-,37+,38+,39-/m1/s1.

What are the key properties of [(3R,4R,6S)-3,4-diacetyloxy-6-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxyoxan-2-yl]methyl acetate?

[(3R,4R,6S)-3,4-diacetyloxy-6-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 674.92 g/mol, XLogP of 6.93, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,6S)-3,4-diacetyloxy-6-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 140862383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).