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

C29H42O12 — CID 99575307

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

[(1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (PubChem CID 99575307) has the molecular formula C29H42O12 and a molecular weight of 582.64 g/mol. Its IUPAC name is [(1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
• PubChem CID: 99575307
• Molecular Formula: C29H42O12
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.27
• IUPAC Name: [(1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
• SMILES: CC(=O)OC[C@@]12[C@@H]3[C@@H](CC[C@@]1(O)C[C@H](OC(C)=O)C[C@@H]2OC(C)=O)[C@]1(O)CC[C@H](C(=O)CO)[C@@]1(C)C[C@H]3OC(C)=O
• InChI: InChI=1S/C29H42O12/c1-15(31)38-14-28-24(41-18(4)34)10-19(39-16(2)32)11-27(28,36)8-6-21-25(28)23(40-17(3)33)12-26(5)20(22(35)13-30)7-9-29(21,26)37/h19-21,23-25,30,36-37H,6-14H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27-,28-,29-/m1/s1
• InChIKey: SSLYMDNKVJXOQX-BEGBQSOQSA-N
• XLogP: 0.99
• TPSA: 182.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (CID 99575307) is [(1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.

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

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

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

The InChIKey is SSLYMDNKVJXOQX-BEGBQSOQSA-N. The full InChI is InChI=1S/C29H42O12/c1-15(31)38-14-28-24(41-18(4)34)10-19(39-16(2)32)11-27(28,36)8-6-21-25(28)23(40-17(3)33)12-26(5)20(22(35)13-30)7-9-29(21,26)37/h19-21,23-25,30,36-37H,6-14H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27-,28-,29-/m1/s1.

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

[(1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate has a molecular weight of 582.64 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is sourced from PubChem (CID 99575307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).