methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate

C34H46O12 — CID 124924830

About methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate

methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate (PubChem CID 124924830) has the molecular formula C34H46O12 and a molecular weight of 646.73 g/mol. Its IUPAC name is methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate
• PubChem CID: 124924830
• Molecular Formula: C34H46O12
• Molecular Weight: 646.73 g/mol
• Exact Mass: 646.30
• IUPAC Name: methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate
• SMILES: COC(=O)[C@@H]1O[C@H](OCC(=O)[C@@H]2CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@@H]4CC[C@]32C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C34H46O12/c1-17(35)43-27-28(44-18(2)36)30(45-19(3)37)32(46-29(27)31(40)41-6)42-16-26(39)25-10-9-23-22-8-7-20-15-21(38)11-13-33(20,4)24(22)12-14-34(23,25)5/h15,22-25,27-30,32H,7-14,16H2,1-6H3/t22-,23-,24-,25+,27-,28-,29-,30+,32+,33-,34-/m1/s1
• InChIKey: OEKKXTFAOCHZSS-AFSUQAOXSA-N
• XLogP: 3.41
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.73
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
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 methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate?

The IUPAC name of methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate (CID 124924830) is methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate?

The canonical SMILES for methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate is COC(=O)[C@@H]1O[C@H](OCC(=O)[C@@H]2CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@@H]4CC[C@]32C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate?

The InChIKey is OEKKXTFAOCHZSS-AFSUQAOXSA-N. The full InChI is InChI=1S/C34H46O12/c1-17(35)43-27-28(44-18(2)36)30(45-19(3)37)32(46-29(27)31(40)41-6)42-16-26(39)25-10-9-23-22-8-7-20-15-21(38)11-13-33(20,4)24(22)12-14-34(23,25)5/h15,22-25,27-30,32H,7-14,16H2,1-6H3/t22-,23-,24-,25+,27-,28-,29-,30+,32+,33-,34-/m1/s1.

What are the key properties of methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate?

methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate has a molecular weight of 646.73 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate is sourced from PubChem (CID 124924830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).