[(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-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

C50H70N2O13 — CID 90147784

About [(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-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-[4-[4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-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 90147784) has the molecular formula C50H70N2O13 and a molecular weight of 907.11 g/mol. Its IUPAC name is [(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-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-[4-[4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-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: 90147784
• Molecular Formula: C50H70N2O13
• Molecular Weight: 907.11 g/mol
• Exact Mass: 906.49
• IUPAC Name: [(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-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: Cc1ccc(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)C3C)OCC(O)C2O)cc1
• InChI: InChI=1S/C50H70N2O13/c1-27(2)8-15-37(53)30(5)50(59)40(23-36-34-14-13-32-22-33(62-47(58)52-21-20-51-26-52)16-18-48(32,6)35(34)17-19-49(36,50)7)63-45-29(4)42(39(55)25-60-45)65-46-43(41(56)38(54)24-61-46)64-44(57)31-11-9-28(3)10-12-31/h9-13,20-21,26-27,29-30,33-36,38-43,45-46,54-56,59H,8,14-19,22-25H2,1-7H3/t29?,30-,33+,34-,35?,36+,38?,39?,40+,41?,42?,43?,45?,46?,48+,49+,50-/m1/s1
• InChIKey: MLEVDSIAUAQPIF-FUDFIPLWSA-N
• XLogP: 5.92
• TPSA: 205.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.11
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-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-[4-[4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-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 90147784) is [(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-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-[4-[4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-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-[4-[4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-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 Cc1ccc(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)C3C)OCC(O)C2O)cc1.

What is the InChIKey of [(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-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 MLEVDSIAUAQPIF-FUDFIPLWSA-N. The full InChI is InChI=1S/C50H70N2O13/c1-27(2)8-15-37(53)30(5)50(59)40(23-36-34-14-13-32-22-33(62-47(58)52-21-20-51-26-52)16-18-48(32,6)35(34)17-19-49(36,50)7)63-45-29(4)42(39(55)25-60-45)65-46-43(41(56)38(54)24-61-46)64-44(57)31-11-9-28(3)10-12-31/h9-13,20-21,26-27,29-30,33-36,38-43,45-46,54-56,59H,8,14-19,22-25H2,1-7H3/t29?,30-,33+,34-,35?,36+,38?,39?,40+,41?,42?,43?,45?,46?,48+,49+,50-/m1/s1.

What are the key properties of [(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-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-[4-[4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-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 907.11 g/mol, XLogP of 5.92, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-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 90147784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).