[(2R,6R)-6-[(3R,7R,10R,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate

C35H58O10 — CID 163107312

About [(2R,6R)-6-[(3R,7R,10R,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate

[(2R,6R)-6-[(3R,7R,10R,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate (PubChem CID 163107312) has the molecular formula C35H58O10 and a molecular weight of 638.84 g/mol. Its IUPAC name is [(2R,6R)-6-[(3R,7R,10R,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate.

Molecular Properties

• Compound Name: [(2R,6R)-6-[(3R,7R,10R,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
• PubChem CID: 163107312
• Molecular Formula: C35H58O10
• Molecular Weight: 638.84 g/mol
• Exact Mass: 638.40
• IUPAC Name: [(2R,6R)-6-[(3R,7R,10R,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
• SMILES: CC(=O)OC[C@H](C)CCC[C@@H](C)[C@H]1CCC2C3C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)CC4=C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C
• InChI: InChI=1S/C35H58O10/c1-18(17-43-20(3)37)7-6-8-19(2)23-9-10-24-29-25(15-28(39)35(23,24)5)34(4)12-11-22(38)13-21(34)14-26(29)44-33-32(42)31(41)30(40)27(16-36)45-33/h13,18-19,22-33,36,38-42H,6-12,14-17H2,1-5H3/t18-,19-,22-,23-,24?,25?,26?,27-,28+,29?,30+,31+,32-,33-,34+,35-/m1/s1
• InChIKey: AWUDYIJPKCHKGI-NLJJLQEQSA-N
• XLogP: 2.70
• TPSA: 166.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.84
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,6R)-6-[(3R,7R,10R,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate (CID 163107312) is [(2R,6R)-6-[(3R,7R,10R,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate.

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

The canonical SMILES for [(2R,6R)-6-[(3R,7R,10R,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate is CC(=O)OC[C@H](C)CCC[C@@H](C)[C@H]1CCC2C3C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)CC4=C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C.

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

The InChIKey is AWUDYIJPKCHKGI-NLJJLQEQSA-N. The full InChI is InChI=1S/C35H58O10/c1-18(17-43-20(3)37)7-6-8-19(2)23-9-10-24-29-25(15-28(39)35(23,24)5)34(4)12-11-22(38)13-21(34)14-26(29)44-33-32(42)31(41)30(40)27(16-36)45-33/h13,18-19,22-33,36,38-42H,6-12,14-17H2,1-5H3/t18-,19-,22-,23-,24?,25?,26?,27-,28+,29?,30+,31+,32-,33-,34+,35-/m1/s1.

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

[(2R,6R)-6-[(3R,7R,10R,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate has a molecular weight of 638.84 g/mol, XLogP of 2.70, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,6R)-6-[(3R,7R,10R,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate is sourced from PubChem (CID 163107312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).