[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-bis[(2-methoxyacetyl)oxy]-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-methoxyacetate

C41H62O14 — CID 71561280

About [(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-bis[(2-methoxyacetyl)oxy]-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-methoxyacetate

[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-bis[(2-methoxyacetyl)oxy]-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-methoxyacetate (PubChem CID 71561280) has the molecular formula C41H62O14 and a molecular weight of 778.93 g/mol. Its IUPAC name is [(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-bis[(2-methoxyacetyl)oxy]-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-methoxyacetate.

Molecular Properties

• Compound Name: [(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-bis[(2-methoxyacetyl)oxy]-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-methoxyacetate
• PubChem CID: 71561280
• Molecular Formula: C41H62O14
• Molecular Weight: 778.93 g/mol
• Exact Mass: 778.41
• IUPAC Name: [(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-bis[(2-methoxyacetyl)oxy]-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-methoxyacetate
• SMILES: COCC(=O)O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2(C)[C@@H]([C@@](C)(O)C(=O)CCC(C)(C)OC(C)=O)[C@H](OC(=O)COC)C[C@@]32C)C(C)(C)[C@@H]1OC(=O)COC
• InChI: InChI=1S/C41H62O14/c1-23(42)55-36(2,3)16-15-29(43)41(9,48)34-27(53-32(46)21-50-11)18-38(6)28-14-13-24-25(40(28,8)30(44)19-39(34,38)7)17-26(52-31(45)20-49-10)35(37(24,4)5)54-33(47)22-51-12/h13,25-28,34-35,48H,14-22H2,1-12H3/t25-,26+,27-,28+,34+,35-,38+,39-,40+,41+/m1/s1
• InChIKey: LBDFSTWXOYPHTD-KJJMLGNSSA-N
• XLogP: 4.11
• TPSA: 187.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.93
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-bis[(2-methoxyacetyl)oxy]-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-methoxyacetate?

The IUPAC name of [(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-bis[(2-methoxyacetyl)oxy]-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-methoxyacetate (CID 71561280) is [(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-bis[(2-methoxyacetyl)oxy]-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-methoxyacetate.

What is the SMILES notation for [(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-bis[(2-methoxyacetyl)oxy]-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-methoxyacetate?

The canonical SMILES for [(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-bis[(2-methoxyacetyl)oxy]-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-methoxyacetate is COCC(=O)O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2(C)[C@@H]([C@@](C)(O)C(=O)CCC(C)(C)OC(C)=O)[C@H](OC(=O)COC)C[C@@]32C)C(C)(C)[C@@H]1OC(=O)COC.

What is the InChIKey of [(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-bis[(2-methoxyacetyl)oxy]-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-methoxyacetate?

The InChIKey is LBDFSTWXOYPHTD-KJJMLGNSSA-N. The full InChI is InChI=1S/C41H62O14/c1-23(42)55-36(2,3)16-15-29(43)41(9,48)34-27(53-32(46)21-50-11)18-38(6)28-14-13-24-25(40(28,8)30(44)19-39(34,38)7)17-26(52-31(45)20-49-10)35(37(24,4)5)54-33(47)22-51-12/h13,25-28,34-35,48H,14-22H2,1-12H3/t25-,26+,27-,28+,34+,35-,38+,39-,40+,41+/m1/s1.

What are the key properties of [(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-bis[(2-methoxyacetyl)oxy]-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-methoxyacetate?

[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-bis[(2-methoxyacetyl)oxy]-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-methoxyacetate has a molecular weight of 778.93 g/mol, XLogP of 4.11, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-bis[(2-methoxyacetyl)oxy]-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-methoxyacetate is sourced from PubChem (CID 71561280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).