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

C35H44O14 — CID 51063357

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

methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-methyloxane-2-carboxylate (PubChem CID 51063357) has the molecular formula C35H44O14 and a molecular weight of 688.72 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-methyloxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-methyloxane-2-carboxylate
• PubChem CID: 51063357
• Molecular Formula: C35H44O14
• Molecular Weight: 688.72 g/mol
• Exact Mass: 688.27
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-methyloxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@](C)(OCC(=O)[C@@]2(O)CCC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC32C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C35H44O14/c1-17(36)46-27-28(47-18(2)37)30(48-19(3)38)34(6,49-29(27)31(42)44-7)45-16-25(41)35(43)13-11-23-22-9-8-20-14-21(39)10-12-32(20,4)26(22)24(40)15-33(23,35)5/h10,12,14,22-23,26-30,43H,8-9,11,13,15-16H2,1-7H3/t22?,23?,26?,27-,28-,29-,30+,32?,33?,34+,35-/m0/s1
• InChIKey: WCPHBCQCWVAVDR-AGSDNUBFSA-N
• XLogP: 1.87
• TPSA: 195.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.72
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-methyloxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-methyloxane-2-carboxylate (CID 51063357) is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-methyloxane-2-carboxylate.

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

The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-methyloxane-2-carboxylate is COC(=O)[C@H]1O[C@@](C)(OCC(=O)[C@@]2(O)CCC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC32C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is WCPHBCQCWVAVDR-AGSDNUBFSA-N. The full InChI is InChI=1S/C35H44O14/c1-17(36)46-27-28(47-18(2)37)30(48-19(3)38)34(6,49-29(27)31(42)44-7)45-16-25(41)35(43)13-11-23-22-9-8-20-14-21(39)10-12-32(20,4)26(22)24(40)15-33(23,35)5/h10,12,14,22-23,26-30,43H,8-9,11,13,15-16H2,1-7H3/t22?,23?,26?,27-,28-,29-,30+,32?,33?,34+,35-/m0/s1.

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

methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-methyloxane-2-carboxylate has a molecular weight of 688.72 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-methyloxane-2-carboxylate is sourced from PubChem (CID 51063357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).