1-O-benzyl 2-O-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxooxolan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] oxalate

C32H42O8 — CID 138469354

About 1-O-benzyl 2-O-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxooxolan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] oxalate

1-O-benzyl 2-O-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxooxolan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] oxalate (PubChem CID 138469354) has the molecular formula C32H42O8 and a molecular weight of 554.68 g/mol. Its IUPAC name is 1-O-benzyl 2-O-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxooxolan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] oxalate.

Molecular Properties

• Compound Name: 1-O-benzyl 2-O-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxooxolan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] oxalate
• PubChem CID: 138469354
• Molecular Formula: C32H42O8
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.29
• IUPAC Name: 1-O-benzyl 2-O-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxooxolan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] oxalate
• SMILES: C[C@]12CC[C@H](OC(=O)C(=O)OCc3ccccc3)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3COC(=O)C3)CC[C@]12O
• InChI: InChI=1S/C32H42O8/c1-30-12-10-22(40-29(36)28(35)39-17-19-6-4-3-5-7-19)15-21(30)8-9-24-25(30)16-26(33)31(2)23(11-13-32(24,31)37)20-14-27(34)38-18-20/h3-7,20-26,33,37H,8-18H2,1-2H3/t20?,21-,22+,23-,24-,25+,26-,30+,31+,32+/m1/s1
• InChIKey: MHCMPQPBFBMYBZ-NDWQDQAGSA-N
• XLogP: 3.95
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxooxolan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] oxalate?

The IUPAC name of 1-O-benzyl 2-O-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxooxolan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] oxalate (CID 138469354) is 1-O-benzyl 2-O-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxooxolan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] oxalate.

What is the SMILES notation for 1-O-benzyl 2-O-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxooxolan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] oxalate?

The canonical SMILES for 1-O-benzyl 2-O-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxooxolan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] oxalate is C[C@]12CC[C@H](OC(=O)C(=O)OCc3ccccc3)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3COC(=O)C3)CC[C@]12O.

What is the InChIKey of 1-O-benzyl 2-O-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxooxolan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] oxalate?

The InChIKey is MHCMPQPBFBMYBZ-NDWQDQAGSA-N. The full InChI is InChI=1S/C32H42O8/c1-30-12-10-22(40-29(36)28(35)39-17-19-6-4-3-5-7-19)15-21(30)8-9-24-25(30)16-26(33)31(2)23(11-13-32(24,31)37)20-14-27(34)38-18-20/h3-7,20-26,33,37H,8-18H2,1-2H3/t20?,21-,22+,23-,24-,25+,26-,30+,31+,32+/m1/s1.

What are the key properties of 1-O-benzyl 2-O-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxooxolan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] oxalate?

1-O-benzyl 2-O-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxooxolan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] oxalate has a molecular weight of 554.68 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 2-O-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxooxolan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] oxalate is sourced from PubChem (CID 138469354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).