(2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R)-5-[[(3S,5S,7R,8R,9S,10S,13R,14S,17S)-3-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxycarbonyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C57H94N2O17 — CID 75204096

About (2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R)-5-[[(3S,5S,7R,8R,9S,10S,13R,14S,17S)-3-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxycarbonyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R)-5-[[(3S,5S,7R,8R,9S,10S,13R,14S,17S)-3-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxycarbonyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 75204096) has the molecular formula C57H94N2O17 and a molecular weight of 1079.38 g/mol. Its IUPAC name is (2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R)-5-[[(3S,5S,7R,8R,9S,10S,13R,14S,17S)-3-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxycarbonyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R)-5-[[(3S,5S,7R,8R,9S,10S,13R,14S,17S)-3-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxycarbonyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 75204096
• Molecular Formula: C57H94N2O17
• Molecular Weight: 1079.38 g/mol
• Exact Mass: 1078.66
• IUPAC Name: (2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R)-5-[[(3S,5S,7R,8R,9S,10S,13R,14S,17S)-3-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxycarbonyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: CCC1CC(C(=O)O[C@@H]2C[C@@H]3C[C@@H](N)CC[C@]3(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4[C@H](C)CCC(=O)OC)[C@H]23)C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@H]2NC(C)=O)[C@@H]1OC1OC(C)C(O)C(O)C1O
• InChI: InChI=1S/C57H94N2O17/c1-8-32-23-33(53(69)73-39-26-34-25-35(58)18-20-56(34,5)38-19-21-57(6)36(15-16-37(57)44(38)39)28(2)14-17-43(62)70-7)24-40(50(32)76-55-49(66)48(65)46(63)29(3)71-55)74-54-45(59-30(4)61)51(47(64)42(27-60)75-54)72-41(52(67)68)22-31-12-10-9-11-13-31/h28-29,31-42,44-51,54-55,60,63-66H,8-27,58H2,1-7H3,(H,59,61)(H,67,68)/t28-,29?,32?,33?,34+,35+,36+,37+,38+,39-,40-,41+,42-,44+,45-,46?,47+,48?,49?,50-,51-,54-,55?,56+,57-/m1/s1
• InChIKey: MRUBNXNREXETTG-DJKDWJCXSA-N
• XLogP: 4.51
• TPSA: 292.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.38
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R)-5-[[(3S,5S,7R,8R,9S,10S,13R,14S,17S)-3-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxycarbonyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The IUPAC name of (2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R)-5-[[(3S,5S,7R,8R,9S,10S,13R,14S,17S)-3-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxycarbonyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 75204096) is (2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R)-5-[[(3S,5S,7R,8R,9S,10S,13R,14S,17S)-3-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxycarbonyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

What is the SMILES notation for (2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R)-5-[[(3S,5S,7R,8R,9S,10S,13R,14S,17S)-3-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxycarbonyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The canonical SMILES for (2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R)-5-[[(3S,5S,7R,8R,9S,10S,13R,14S,17S)-3-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxycarbonyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is CCC1CC(C(=O)O[C@@H]2C[C@@H]3C[C@@H](N)CC[C@]3(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4[C@H](C)CCC(=O)OC)[C@H]23)C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@H]2NC(C)=O)[C@@H]1OC1OC(C)C(O)C(O)C1O.

What is the InChIKey of (2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R)-5-[[(3S,5S,7R,8R,9S,10S,13R,14S,17S)-3-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxycarbonyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The InChIKey is MRUBNXNREXETTG-DJKDWJCXSA-N. The full InChI is InChI=1S/C57H94N2O17/c1-8-32-23-33(53(69)73-39-26-34-25-35(58)18-20-56(34,5)38-19-21-57(6)36(15-16-37(57)44(38)39)28(2)14-17-43(62)70-7)24-40(50(32)76-55-49(66)48(65)46(63)29(3)71-55)74-54-45(59-30(4)61)51(47(64)42(27-60)75-54)72-41(52(67)68)22-31-12-10-9-11-13-31/h28-29,31-42,44-51,54-55,60,63-66H,8-27,58H2,1-7H3,(H,59,61)(H,67,68)/t28-,29?,32?,33?,34+,35+,36+,37+,38+,39-,40-,41+,42-,44+,45-,46?,47+,48?,49?,50-,51-,54-,55?,56+,57-/m1/s1.

What are the key properties of (2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R)-5-[[(3S,5S,7R,8R,9S,10S,13R,14S,17S)-3-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxycarbonyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

(2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R)-5-[[(3S,5S,7R,8R,9S,10S,13R,14S,17S)-3-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxycarbonyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 1079.38 g/mol, XLogP of 4.51, 18 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R)-5-[[(3S,5S,7R,8R,9S,10S,13R,14S,17S)-3-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxycarbonyl]-3-ethyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 75204096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).