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

C59H98N2O17 — CID 159475313

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

(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[(4R)-4-[(3R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 159475313) has the molecular formula C59H98N2O17 and a molecular weight of 1107.43 g/mol. Its IUPAC name is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[(4R)-4-[(3R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]-3-ethyl-2-[(3S,5R,6S)-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,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[(4R)-4-[(3R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 159475313
• Molecular Formula: C59H98N2O17
• Molecular Weight: 1107.43 g/mol
• Exact Mass: 1106.69
• IUPAC Name: (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[(4R)-4-[(3R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]-3-ethyl-2-[(3S,5R,6S)-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)CCCNC(=O)CC[C@@H](C)[C@H]2CCC3C4C(O)CC5C[C@H](O)CC[C@]5(C)C4CC[C@@]32C)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)[C@@H]1OC1O[C@@H](C)[C@H](O)C(O)[C@@H]1O
• InChI: InChI=1S/C59H98N2O17/c1-7-34-25-35(41(65)14-11-23-60-46(67)18-15-30(2)38-16-17-39-47-40(20-22-59(38,39)6)58(5)21-19-37(64)27-36(58)28-42(47)66)26-43(53(34)78-57-52(71)51(70)49(68)31(3)74-57)76-56-48(61-32(4)63)54(50(69)45(29-62)77-56)75-44(55(72)73)24-33-12-9-8-10-13-33/h30-31,33-40,42-45,47-54,56-57,62,64,66,68-71H,7-29H2,1-6H3,(H,60,67)(H,61,63)(H,72,73)/t30-,31+,34?,35?,36?,37-,38-,39?,40?,42?,43-,44+,45+,47?,48?,49+,50+,51?,52+,53-,54?,56-,57?,58+,59-/m1/s1
• InChIKey: NNXUWEPQGYNZER-LILCJWCLSA-N
• XLogP: 4.28
• TPSA: 300.33 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.43
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[(4R)-4-[(3R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]-3-ethyl-2-[(3S,5R,6S)-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,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[(4R)-4-[(3R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 159475313) is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[(4R)-4-[(3R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]-3-ethyl-2-[(3S,5R,6S)-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,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[(4R)-4-[(3R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]-3-ethyl-2-[(3S,5R,6S)-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,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[(4R)-4-[(3R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]-3-ethyl-2-[(3S,5R,6S)-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)CCCNC(=O)CC[C@@H](C)[C@H]2CCC3C4C(O)CC5C[C@H](O)CC[C@]5(C)C4CC[C@@]32C)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)[C@@H]1OC1O[C@@H](C)[C@H](O)C(O)[C@@H]1O.

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

The InChIKey is NNXUWEPQGYNZER-LILCJWCLSA-N. The full InChI is InChI=1S/C59H98N2O17/c1-7-34-25-35(41(65)14-11-23-60-46(67)18-15-30(2)38-16-17-39-47-40(20-22-59(38,39)6)58(5)21-19-37(64)27-36(58)28-42(47)66)26-43(53(34)78-57-52(71)51(70)49(68)31(3)74-57)76-56-48(61-32(4)63)54(50(69)45(29-62)77-56)75-44(55(72)73)24-33-12-9-8-10-13-33/h30-31,33-40,42-45,47-54,56-57,62,64,66,68-71H,7-29H2,1-6H3,(H,60,67)(H,61,63)(H,72,73)/t30-,31+,34?,35?,36?,37-,38-,39?,40?,42?,43-,44+,45+,47?,48?,49+,50+,51?,52+,53-,54?,56-,57?,58+,59-/m1/s1.

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

(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[(4R)-4-[(3R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]-3-ethyl-2-[(3S,5R,6S)-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 1107.43 g/mol, XLogP of 4.28, 21 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[(4R)-4-[(3R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]-3-ethyl-2-[(3S,5R,6S)-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 159475313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).