[(3R,5R,8S,9R,10S,12R,13S,14R,17R)-12-benzoyloxy-17-[(2R)-1-methoxy-1-oxopropan-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate

C36H44O6 — CID 124922742

About [(3R,5R,8S,9R,10S,12R,13S,14R,17R)-12-benzoyloxy-17-[(2R)-1-methoxy-1-oxopropan-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate

[(3R,5R,8S,9R,10S,12R,13S,14R,17R)-12-benzoyloxy-17-[(2R)-1-methoxy-1-oxopropan-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 124922742) has the molecular formula C36H44O6 and a molecular weight of 572.74 g/mol. Its IUPAC name is [(3R,5R,8S,9R,10S,12R,13S,14R,17R)-12-benzoyloxy-17-[(2R)-1-methoxy-1-oxopropan-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3R,5R,8S,9R,10S,12R,13S,14R,17R)-12-benzoyloxy-17-[(2R)-1-methoxy-1-oxopropan-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate
• PubChem CID: 124922742
• Molecular Formula: C36H44O6
• Molecular Weight: 572.74 g/mol
• Exact Mass: 572.31
• IUPAC Name: [(3R,5R,8S,9R,10S,12R,13S,14R,17R)-12-benzoyloxy-17-[(2R)-1-methoxy-1-oxopropan-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate
• SMILES: COC(=O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@@H]21
• InChI: InChI=1S/C36H44O6/c1-22(33(37)40-3)27-16-17-29-28-15-14-25-20-26(41-34(38)23-10-6-4-7-11-23)18-19-36(25,2)30(28)21-31(32(27)29)42-35(39)24-12-8-5-9-13-24/h4-13,22,25-32H,14-21H2,1-3H3/t22-,25-,26-,27+,28+,29-,30-,31-,32-,36+/m1/s1
• InChIKey: ZKGZDGRNJYNXBS-LUGGSKBGSA-N
• XLogP: 7.13
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.74
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8S,9R,10S,12R,13S,14R,17R)-12-benzoyloxy-17-[(2R)-1-methoxy-1-oxopropan-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The IUPAC name of [(3R,5R,8S,9R,10S,12R,13S,14R,17R)-12-benzoyloxy-17-[(2R)-1-methoxy-1-oxopropan-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 124922742) is [(3R,5R,8S,9R,10S,12R,13S,14R,17R)-12-benzoyloxy-17-[(2R)-1-methoxy-1-oxopropan-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate.

What is the SMILES notation for [(3R,5R,8S,9R,10S,12R,13S,14R,17R)-12-benzoyloxy-17-[(2R)-1-methoxy-1-oxopropan-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The canonical SMILES for [(3R,5R,8S,9R,10S,12R,13S,14R,17R)-12-benzoyloxy-17-[(2R)-1-methoxy-1-oxopropan-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate is COC(=O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@@H]21.

What is the InChIKey of [(3R,5R,8S,9R,10S,12R,13S,14R,17R)-12-benzoyloxy-17-[(2R)-1-methoxy-1-oxopropan-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The InChIKey is ZKGZDGRNJYNXBS-LUGGSKBGSA-N. The full InChI is InChI=1S/C36H44O6/c1-22(33(37)40-3)27-16-17-29-28-15-14-25-20-26(41-34(38)23-10-6-4-7-11-23)18-19-36(25,2)30(28)21-31(32(27)29)42-35(39)24-12-8-5-9-13-24/h4-13,22,25-32H,14-21H2,1-3H3/t22-,25-,26-,27+,28+,29-,30-,31-,32-,36+/m1/s1.

What are the key properties of [(3R,5R,8S,9R,10S,12R,13S,14R,17R)-12-benzoyloxy-17-[(2R)-1-methoxy-1-oxopropan-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate?

[(3R,5R,8S,9R,10S,12R,13S,14R,17R)-12-benzoyloxy-17-[(2R)-1-methoxy-1-oxopropan-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 572.74 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R,8S,9R,10S,12R,13S,14R,17R)-12-benzoyloxy-17-[(2R)-1-methoxy-1-oxopropan-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 124922742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).