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

C49H75NO12 — CID 118617301

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

[(2S,3R,4S)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2R,6R)-7-(dimethylamino)-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxyoxan-3-yl] 4-methoxybenzoate (PubChem CID 118617301) has the molecular formula C49H75NO12 and a molecular weight of 870.13 g/mol. Its IUPAC name is [(2S,3R,4S)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2R,6R)-7-(dimethylamino)-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxyoxan-3-yl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2R,6R)-7-(dimethylamino)-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxyoxan-3-yl] 4-methoxybenzoate
• PubChem CID: 118617301
• Molecular Formula: C49H75NO12
• Molecular Weight: 870.13 g/mol
• Exact Mass: 869.53
• IUPAC Name: [(2S,3R,4S)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2R,6R)-7-(dimethylamino)-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxyoxan-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]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@H]4[C@H](C)CCC[C@@H](C)CN(C)C)OC[C@@H]3O)OCC[C@@H]2O)cc1
• InChI: InChI=1S/C49H75NO12/c1-28(26-50(6)7)10-9-11-29(2)41-40(25-37-35-17-14-32-24-33(52)18-21-48(32,4)36(35)19-22-49(37,41)5)60-47-44(59-30(3)51)42(39(54)27-58-47)62-46-43(38(53)20-23-57-46)61-45(55)31-12-15-34(56-8)16-13-31/h12-16,28-29,33,35-44,46-47,52-54H,9-11,17-27H2,1-8H3/t28-,29-,33+,35-,36+,37+,38+,39+,40+,41+,42+,43-,44-,46+,47+,48+,49+/m1/s1
• InChIKey: UQYTZNFEACTXRM-NFIDLSIASA-N
• XLogP: 6.30
• TPSA: 162.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.13
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4S)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2R,6R)-7-(dimethylamino)-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxyoxan-3-yl] 4-methoxybenzoate (CID 118617301) is [(2S,3R,4S)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2R,6R)-7-(dimethylamino)-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxyoxan-3-yl] 4-methoxybenzoate.

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

The canonical SMILES for [(2S,3R,4S)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2R,6R)-7-(dimethylamino)-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxyoxan-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]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@H]4[C@H](C)CCC[C@@H](C)CN(C)C)OC[C@@H]3O)OCC[C@@H]2O)cc1.

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

The InChIKey is UQYTZNFEACTXRM-NFIDLSIASA-N. The full InChI is InChI=1S/C49H75NO12/c1-28(26-50(6)7)10-9-11-29(2)41-40(25-37-35-17-14-32-24-33(52)18-21-48(32,4)36(35)19-22-49(37,41)5)60-47-44(59-30(3)51)42(39(54)27-58-47)62-46-43(38(53)20-23-57-46)61-45(55)31-12-15-34(56-8)16-13-31/h12-16,28-29,33,35-44,46-47,52-54H,9-11,17-27H2,1-8H3/t28-,29-,33+,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)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2R,6R)-7-(dimethylamino)-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxyoxan-3-yl] 4-methoxybenzoate?

[(2S,3R,4S)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2R,6R)-7-(dimethylamino)-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxyoxan-3-yl] 4-methoxybenzoate has a molecular weight of 870.13 g/mol, XLogP of 6.30, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2R,6R)-7-(dimethylamino)-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxyoxan-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 118617301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).