[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,6R)-6-methyl-7-(methylamino)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate

C48H73NO13 — CID 118617438

About [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,6R)-6-methyl-7-(methylamino)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate

[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,6R)-6-methyl-7-(methylamino)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate (PubChem CID 118617438) has the molecular formula C48H73NO13 and a molecular weight of 872.11 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,6R)-6-methyl-7-(methylamino)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,6R)-6-methyl-7-(methylamino)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
• PubChem CID: 118617438
• Molecular Formula: C48H73NO13
• Molecular Weight: 872.11 g/mol
• Exact Mass: 871.51
• IUPAC Name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,6R)-6-methyl-7-(methylamino)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
• SMILES: CNC[C@H](C)CCC[C@@H](C)[C@H]1[C@@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(OC)cc3)[C@H]2OC(C)=O)CC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C48H73NO13/c1-26(23-49-6)9-8-10-27(2)39-38(22-35-33-16-13-30-21-31(51)17-19-47(30,4)34(33)18-20-48(35,39)5)60-46-43(59-28(3)50)41(37(53)25-58-46)62-45-42(40(54)36(52)24-57-45)61-44(55)29-11-14-32(56-7)15-12-29/h11-15,26-27,31,33-43,45-46,49,51-54H,8-10,16-25H2,1-7H3/t26-,27-,31+,33?,34?,35?,36-,37+,38+,39+,40+,41+,42-,43-,45+,46+,47+,48+/m1/s1
• InChIKey: BMIKFADHXGWXBG-JANKTSMOSA-N
• XLogP: 4.93
• TPSA: 191.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.11
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,6R)-6-methyl-7-(methylamino)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate?

The IUPAC name of [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,6R)-6-methyl-7-(methylamino)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate (CID 118617438) is [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,6R)-6-methyl-7-(methylamino)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate.

What is the SMILES notation for [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,6R)-6-methyl-7-(methylamino)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate?

The canonical SMILES for [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,6R)-6-methyl-7-(methylamino)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate is CNC[C@H](C)CCC[C@@H](C)[C@H]1[C@@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(OC)cc3)[C@H]2OC(C)=O)CC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,6R)-6-methyl-7-(methylamino)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate?

The InChIKey is BMIKFADHXGWXBG-JANKTSMOSA-N. The full InChI is InChI=1S/C48H73NO13/c1-26(23-49-6)9-8-10-27(2)39-38(22-35-33-16-13-30-21-31(51)17-19-47(30,4)34(33)18-20-48(35,39)5)60-46-43(59-28(3)50)41(37(53)25-58-46)62-45-42(40(54)36(52)24-57-45)61-44(55)29-11-14-32(56-7)15-12-29/h11-15,26-27,31,33-43,45-46,49,51-54H,8-10,16-25H2,1-7H3/t26-,27-,31+,33?,34?,35?,36-,37+,38+,39+,40+,41+,42-,43-,45+,46+,47+,48+/m1/s1.

What are the key properties of [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,6R)-6-methyl-7-(methylamino)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate?

[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,6R)-6-methyl-7-(methylamino)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate has a molecular weight of 872.11 g/mol, XLogP of 4.93, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,6R)-6-methyl-7-(methylamino)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 118617438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).