(3S,8R,9S,10R,13S)-10,13-dimethyl-3-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C53H62O7 — CID 135033263

About (3S,8R,9S,10R,13S)-10,13-dimethyl-3-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(3S,8R,9S,10R,13S)-10,13-dimethyl-3-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 135033263) has the molecular formula C53H62O7 and a molecular weight of 811.07 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S)-10,13-dimethyl-3-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (3S,8R,9S,10R,13S)-10,13-dimethyl-3-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 135033263
• Molecular Formula: C53H62O7
• Molecular Weight: 811.07 g/mol
• Exact Mass: 810.45
• IUPAC Name: (3S,8R,9S,10R,13S)-10,13-dimethyl-3-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
• SMILES: C[C@]12CC[C@H](O[C@@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)CC1=CC[C@H]1C3CCC(=O)[C@@]3(C)CC[C@@H]12
• InChI: InChI=1S/C53H62O7/c1-52-29-27-42(31-41(52)23-24-43-44-25-26-47(54)53(44,2)30-28-45(43)52)59-51-50(58-35-40-21-13-6-14-22-40)49(57-34-39-19-11-5-12-20-39)48(56-33-38-17-9-4-10-18-38)46(60-51)36-55-32-37-15-7-3-8-16-37/h3-23,42-46,48-51H,24-36H2,1-2H3/t42-,43-,44?,45-,46?,48+,49?,50?,51+,52-,53-/m0/s1
• InChIKey: VPIILSIHTHZIFP-OYDINSGBSA-N
• XLogP: 10.60
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.07
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S)-10,13-dimethyl-3-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of (3S,8R,9S,10R,13S)-10,13-dimethyl-3-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 135033263) is (3S,8R,9S,10R,13S)-10,13-dimethyl-3-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (3S,8R,9S,10R,13S)-10,13-dimethyl-3-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The canonical SMILES for (3S,8R,9S,10R,13S)-10,13-dimethyl-3-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is C[C@]12CC[C@H](O[C@@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)CC1=CC[C@H]1C3CCC(=O)[C@@]3(C)CC[C@@H]12.

What is the InChIKey of (3S,8R,9S,10R,13S)-10,13-dimethyl-3-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is VPIILSIHTHZIFP-OYDINSGBSA-N. The full InChI is InChI=1S/C53H62O7/c1-52-29-27-42(31-41(52)23-24-43-44-25-26-47(54)53(44,2)30-28-45(43)52)59-51-50(58-35-40-21-13-6-14-22-40)49(57-34-39-19-11-5-12-20-39)48(56-33-38-17-9-4-10-18-38)46(60-51)36-55-32-37-15-7-3-8-16-37/h3-23,42-46,48-51H,24-36H2,1-2H3/t42-,43-,44?,45-,46?,48+,49?,50?,51+,52-,53-/m0/s1.

What are the key properties of (3S,8R,9S,10R,13S)-10,13-dimethyl-3-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

(3S,8R,9S,10R,13S)-10,13-dimethyl-3-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 811.07 g/mol, XLogP of 10.60, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10R,13S)-10,13-dimethyl-3-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 135033263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).