[(3S,8R,10R,13S,14S,16S,17S)-16-[3-acetyloxy-4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate

C51H70N2O16 — CID 90149084

About [(3S,8R,10R,13S,14S,16S,17S)-16-[3-acetyloxy-4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate

[(3S,8R,10R,13S,14S,16S,17S)-16-[3-acetyloxy-4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate (PubChem CID 90149084) has the molecular formula C51H70N2O16 and a molecular weight of 967.12 g/mol. Its IUPAC name is [(3S,8R,10R,13S,14S,16S,17S)-16-[3-acetyloxy-4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate.

Molecular Properties

• Compound Name: [(3S,8R,10R,13S,14S,16S,17S)-16-[3-acetyloxy-4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate
• PubChem CID: 90149084
• Molecular Formula: C51H70N2O16
• Molecular Weight: 967.12 g/mol
• Exact Mass: 966.47
• IUPAC Name: [(3S,8R,10R,13S,14S,16S,17S)-16-[3-acetyloxy-4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate
• SMILES: COc1ccc(C(=O)OC2C(OC3C(O)COC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](OC(=O)n8ccnc8)CC[C@]7(C)C6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3OC(C)=O)OCC(O)C2O)cc1
• InChI: InChI=1S/C51H70N2O16/c1-27(2)8-15-37(55)28(3)51(61)40(23-36-34-14-11-31-22-33(66-48(60)53-21-20-52-26-53)16-18-49(31,5)35(34)17-19-50(36,51)6)67-47-44(65-29(4)54)42(39(57)25-64-47)69-46-43(41(58)38(56)24-63-46)68-45(59)30-9-12-32(62-7)13-10-30/h9-13,20-21,26-28,33-36,38-44,46-47,56-58,61H,8,14-19,22-25H2,1-7H3/t28-,33+,34-,35?,36+,38?,39?,40+,41?,42?,43?,44?,46?,47?,49+,50+,51-/m1/s1
• InChIKey: WDQYBARERFYHJG-YAWPSVHHSA-N
• XLogP: 4.91
• TPSA: 240.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.12
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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 [(3S,8R,10R,13S,14S,16S,17S)-16-[3-acetyloxy-4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate?

The IUPAC name of [(3S,8R,10R,13S,14S,16S,17S)-16-[3-acetyloxy-4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate (CID 90149084) is [(3S,8R,10R,13S,14S,16S,17S)-16-[3-acetyloxy-4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate.

What is the SMILES notation for [(3S,8R,10R,13S,14S,16S,17S)-16-[3-acetyloxy-4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate?

The canonical SMILES for [(3S,8R,10R,13S,14S,16S,17S)-16-[3-acetyloxy-4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate is COc1ccc(C(=O)OC2C(OC3C(O)COC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](OC(=O)n8ccnc8)CC[C@]7(C)C6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3OC(C)=O)OCC(O)C2O)cc1.

What is the InChIKey of [(3S,8R,10R,13S,14S,16S,17S)-16-[3-acetyloxy-4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate?

The InChIKey is WDQYBARERFYHJG-YAWPSVHHSA-N. The full InChI is InChI=1S/C51H70N2O16/c1-27(2)8-15-37(55)28(3)51(61)40(23-36-34-14-11-31-22-33(66-48(60)53-21-20-52-26-53)16-18-49(31,5)35(34)17-19-50(36,51)6)67-47-44(65-29(4)54)42(39(57)25-64-47)69-46-43(41(58)38(56)24-63-46)68-45(59)30-9-12-32(62-7)13-10-30/h9-13,20-21,26-28,33-36,38-44,46-47,56-58,61H,8,14-19,22-25H2,1-7H3/t28-,33+,34-,35?,36+,38?,39?,40+,41?,42?,43?,44?,46?,47?,49+,50+,51-/m1/s1.

What are the key properties of [(3S,8R,10R,13S,14S,16S,17S)-16-[3-acetyloxy-4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate?

[(3S,8R,10R,13S,14S,16S,17S)-16-[3-acetyloxy-4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate has a molecular weight of 967.12 g/mol, XLogP of 4.91, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8R,10R,13S,14S,16S,17S)-16-[3-acetyloxy-4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate is sourced from PubChem (CID 90149084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).