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

C33H52O9 — CID 102113838

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

[(2R,4R,6R)-6-[(3S,5S,8R,9S,10S,12R,13S,14S,16S,17R)-3,16-diacetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methyl-5-oxoheptyl] acetate (PubChem CID 102113838) has the molecular formula C33H52O9 and a molecular weight of 592.77 g/mol. Its IUPAC name is [(2R,4R,6R)-6-[(3S,5S,8R,9S,10S,12R,13S,14S,16S,17R)-3,16-diacetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methyl-5-oxoheptyl] acetate.

Molecular Properties

• Compound Name: [(2R,4R,6R)-6-[(3S,5S,8R,9S,10S,12R,13S,14S,16S,17R)-3,16-diacetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methyl-5-oxoheptyl] acetate
• PubChem CID: 102113838
• Molecular Formula: C33H52O9
• Molecular Weight: 592.77 g/mol
• Exact Mass: 592.36
• IUPAC Name: [(2R,4R,6R)-6-[(3S,5S,8R,9S,10S,12R,13S,14S,16S,17R)-3,16-diacetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methyl-5-oxoheptyl] acetate
• SMILES: CC(=O)OC[C@H](C)C[C@@H](O)C(=O)[C@H](C)[C@H]1[C@@H](OC(C)=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
• InChI: InChI=1S/C33H52O9/c1-17(16-40-19(3)34)12-27(37)31(39)18(2)30-28(42-21(5)36)14-26-24-9-8-22-13-23(41-20(4)35)10-11-32(22,6)25(24)15-29(38)33(26,30)7/h17-18,22-30,37-38H,8-16H2,1-7H3/t17-,18-,22+,23+,24-,25+,26+,27-,28+,29-,30+,32+,33-/m1/s1
• InChIKey: ZSKQSINXSOCUOX-LJDCOCDLSA-N
• XLogP: 4.24
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.77
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,4R,6R)-6-[(3S,5S,8R,9S,10S,12R,13S,14S,16S,17R)-3,16-diacetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methyl-5-oxoheptyl] acetate (CID 102113838) is [(2R,4R,6R)-6-[(3S,5S,8R,9S,10S,12R,13S,14S,16S,17R)-3,16-diacetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methyl-5-oxoheptyl] acetate.

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

The canonical SMILES for [(2R,4R,6R)-6-[(3S,5S,8R,9S,10S,12R,13S,14S,16S,17R)-3,16-diacetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methyl-5-oxoheptyl] acetate is CC(=O)OC[C@H](C)C[C@@H](O)C(=O)[C@H](C)[C@H]1[C@@H](OC(C)=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C.

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

The InChIKey is ZSKQSINXSOCUOX-LJDCOCDLSA-N. The full InChI is InChI=1S/C33H52O9/c1-17(16-40-19(3)34)12-27(37)31(39)18(2)30-28(42-21(5)36)14-26-24-9-8-22-13-23(41-20(4)35)10-11-32(22,6)25(24)15-29(38)33(26,30)7/h17-18,22-30,37-38H,8-16H2,1-7H3/t17-,18-,22+,23+,24-,25+,26+,27-,28+,29-,30+,32+,33-/m1/s1.

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

[(2R,4R,6R)-6-[(3S,5S,8R,9S,10S,12R,13S,14S,16S,17R)-3,16-diacetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methyl-5-oxoheptyl] acetate has a molecular weight of 592.77 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,6R)-6-[(3S,5S,8R,9S,10S,12R,13S,14S,16S,17R)-3,16-diacetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methyl-5-oxoheptyl] acetate is sourced from PubChem (CID 102113838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).