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

C49H77NO14 — CID 118617069

About [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,5S,10S,13S,16S,17R)-3-hydroxy-17-[(2R,6R)-7-(2-hydroxyethylamino)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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,5S,10S,13S,16S,17R)-3-hydroxy-17-[(2R,6R)-7-(2-hydroxyethylamino)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate (PubChem CID 118617069) has the molecular formula C49H77NO14 and a molecular weight of 904.15 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,5S,10S,13S,16S,17R)-3-hydroxy-17-[(2R,6R)-7-(2-hydroxyethylamino)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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,5S,10S,13S,16S,17R)-3-hydroxy-17-[(2R,6R)-7-(2-hydroxyethylamino)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
• PubChem CID: 118617069
• Molecular Formula: C49H77NO14
• Molecular Weight: 904.15 g/mol
• Exact Mass: 903.53
• IUPAC Name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,5S,10S,13S,16S,17R)-3-hydroxy-17-[(2R,6R)-7-(2-hydroxyethylamino)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](O[C@H]4CC5C6CC[C@H]7C[C@@H](O)CC[C@]7(C)C6CC[C@]5(C)[C@H]4[C@H](C)CCC[C@@H](C)CNCCO)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc1
• InChI: InChI=1S/C49H77NO14/c1-27(24-50-20-21-51)8-7-9-28(2)40-39(23-36-34-15-12-31-22-32(53)16-18-48(31,4)35(34)17-19-49(36,40)5)62-47-44(61-29(3)52)42(38(55)26-60-47)64-46-43(41(56)37(54)25-59-46)63-45(57)30-10-13-33(58-6)14-11-30/h10-11,13-14,27-28,31-32,34-44,46-47,50-51,53-56H,7-9,12,15-26H2,1-6H3/t27-,28-,31+,32+,34?,35?,36?,37-,38+,39+,40+,41+,42+,43-,44-,46+,47+,48+,49+/m1/s1
• InChIKey: AVZFIGTWJNFNKC-NJEGQCCCSA-N
• XLogP: 4.37
• TPSA: 211.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.15
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,5S,10S,13S,16S,17R)-3-hydroxy-17-[(2R,6R)-7-(2-hydroxyethylamino)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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,5S,10S,13S,16S,17R)-3-hydroxy-17-[(2R,6R)-7-(2-hydroxyethylamino)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate (CID 118617069) is [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,5S,10S,13S,16S,17R)-3-hydroxy-17-[(2R,6R)-7-(2-hydroxyethylamino)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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,5S,10S,13S,16S,17R)-3-hydroxy-17-[(2R,6R)-7-(2-hydroxyethylamino)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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,5S,10S,13S,16S,17R)-3-hydroxy-17-[(2R,6R)-7-(2-hydroxyethylamino)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](O[C@H]4CC5C6CC[C@H]7C[C@@H](O)CC[C@]7(C)C6CC[C@]5(C)[C@H]4[C@H](C)CCC[C@@H](C)CNCCO)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc1.

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

The InChIKey is AVZFIGTWJNFNKC-NJEGQCCCSA-N. The full InChI is InChI=1S/C49H77NO14/c1-27(24-50-20-21-51)8-7-9-28(2)40-39(23-36-34-15-12-31-22-32(53)16-18-48(31,4)35(34)17-19-49(36,40)5)62-47-44(61-29(3)52)42(38(55)26-60-47)64-46-43(41(56)37(54)25-59-46)63-45(57)30-10-13-33(58-6)14-11-30/h10-11,13-14,27-28,31-32,34-44,46-47,50-51,53-56H,7-9,12,15-26H2,1-6H3/t27-,28-,31+,32+,34?,35?,36?,37-,38+,39+,40+,41+,42+,43-,44-,46+,47+,48+,49+/m1/s1.

What are the key properties of [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,5S,10S,13S,16S,17R)-3-hydroxy-17-[(2R,6R)-7-(2-hydroxyethylamino)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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,5S,10S,13S,16S,17R)-3-hydroxy-17-[(2R,6R)-7-(2-hydroxyethylamino)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate has a molecular weight of 904.15 g/mol, XLogP of 4.37, 17 rotatable bonds, 6 hydrogen bond donors, and 15 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,5S,10S,13S,16S,17R)-3-hydroxy-17-[(2R,6R)-7-(2-hydroxyethylamino)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 118617069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).