(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R,3R)-5-[4-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]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-cyclohexyl-N,N-dimethylpropanamide

C61H104N2O16 — CID 160583782

About (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R,3R)-5-[4-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]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-cyclohexyl-N,N-dimethylpropanamide

(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R,3R)-5-[4-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]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-cyclohexyl-N,N-dimethylpropanamide (PubChem CID 160583782) has the molecular formula C61H104N2O16 and a molecular weight of 1121.50 g/mol. Its IUPAC name is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R,3R)-5-[4-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]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-cyclohexyl-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R,3R)-5-[4-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]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-cyclohexyl-N,N-dimethylpropanamide
• PubChem CID: 160583782
• Molecular Formula: C61H104N2O16
• Molecular Weight: 1121.50 g/mol
• Exact Mass: 1120.74
• IUPAC Name: (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R,3R)-5-[4-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]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-cyclohexyl-N,N-dimethylpropanamide
• SMILES: CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OCCCC(=O)C5C[C@@H](CC)[C@@H](OC6O[C@@H](C)[C@H](O)C(O)[C@@H]6O)[C@H](O[C@@H]6O[C@@H](CO)[C@H](O)C(O[C@@H](CC7CCCCC7)C(=O)N(C)C)C6NC(C)=O)C5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
• InChI: InChI=1S/C61H104N2O16/c1-10-16-32(3)40-20-21-41-49-42(30-48(68)61(40,41)7)60(6)23-22-39(28-38(60)29-44(49)67)74-24-15-19-43(66)37-26-36(11-2)55(79-59-54(72)53(71)51(69)33(4)75-59)45(27-37)77-58-50(62-34(5)65)56(52(70)47(31-64)78-58)76-46(57(73)63(8)9)25-35-17-13-12-14-18-35/h32-33,35-42,44-56,58-59,64,67-72H,10-31H2,1-9H3,(H,62,65)/t32-,33+,36-,37?,38+,39-,40-,41+,42+,44-,45-,46+,47+,48+,49+,50?,51+,52+,53?,54+,55-,56?,58-,59?,60+,61-/m1/s1
• InChIKey: LBCVCOCINDZBQX-WXLVXRLZSA-N
• XLogP: 5.19
• TPSA: 263.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1121.50
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	8
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,3R)-5-[4-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]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-cyclohexyl-N,N-dimethylpropanamide?

The IUPAC name of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R,3R)-5-[4-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]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-cyclohexyl-N,N-dimethylpropanamide (CID 160583782) is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R,3R)-5-[4-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]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-cyclohexyl-N,N-dimethylpropanamide.

What is the SMILES notation for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R,3R)-5-[4-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]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-cyclohexyl-N,N-dimethylpropanamide?

The canonical SMILES for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R,3R)-5-[4-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]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-cyclohexyl-N,N-dimethylpropanamide is CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OCCCC(=O)C5C[C@@H](CC)[C@@H](OC6O[C@@H](C)[C@H](O)C(O)[C@@H]6O)[C@H](O[C@@H]6O[C@@H](CO)[C@H](O)C(O[C@@H](CC7CCCCC7)C(=O)N(C)C)C6NC(C)=O)C5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.

What is the InChIKey of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R,3R)-5-[4-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]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-cyclohexyl-N,N-dimethylpropanamide?

The InChIKey is LBCVCOCINDZBQX-WXLVXRLZSA-N. The full InChI is InChI=1S/C61H104N2O16/c1-10-16-32(3)40-20-21-41-49-42(30-48(68)61(40,41)7)60(6)23-22-39(28-38(60)29-44(49)67)74-24-15-19-43(66)37-26-36(11-2)55(79-59-54(72)53(71)51(69)33(4)75-59)45(27-37)77-58-50(62-34(5)65)56(52(70)47(31-64)78-58)76-46(57(73)63(8)9)25-35-17-13-12-14-18-35/h32-33,35-42,44-56,58-59,64,67-72H,10-31H2,1-9H3,(H,62,65)/t32-,33+,36-,37?,38+,39-,40-,41+,42+,44-,45-,46+,47+,48+,49+,50?,51+,52+,53?,54+,55-,56?,58-,59?,60+,61-/m1/s1.

What are the key properties of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R,3R)-5-[4-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]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-cyclohexyl-N,N-dimethylpropanamide?

(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R,3R)-5-[4-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]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-cyclohexyl-N,N-dimethylpropanamide has a molecular weight of 1121.50 g/mol, XLogP of 5.19, 21 rotatable bonds, 8 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,3R)-5-[4-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]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-cyclohexyl-N,N-dimethylpropanamide is sourced from PubChem (CID 160583782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).