N-[(2S,6S)-6-[(3S,5S,8R,9S,10S,13S,14R,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]-3-methylbutanamide

C44H75NO13 — CID 162919858

IUPACN-[(2S,6S)-6-[(3S,5S,8R,9S,10S,13S,14R,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC[C@@H](C)CCC(=O)[C@@H](C)[C@H]1[C@H](O)C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C44H75NO13/c1-21(2)16-33(49)45-19-22(3)8-11-30(47)23(4)34-31(48)18-29-27-10-9-25-17-26(12-14-43(25,6)28(27)13-15-44(29,34)7)56-42-39(54)37(52)40(32(20-46)57-42)58-41-38(53)36(51)35(50)24(5)55-41/h21-29,31-32,34-42,46,48,50-54H,8-20H2,1-7H3,(H,45,49)/t22-,23+,24-,25-,26-,27+,28-,29+,31+,32+,34-,35-,36+,37+,38+,39+,40+,41+,42+,43-,44-/m0/s1
InChIKeyGFQILTPWOINTFP-SBRXGMDJSA-N
MW826.08 g/mol
LogP2.44
Rot. Bonds14

About N-[(2S,6S)-6-[(3S,5S,8R,9S,10S,13S,14R,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]-3-methylbutanamide

N-[(2S,6S)-6-[(3S,5S,8R,9S,10S,13S,14R,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]-3-methylbutanamide (PubChem CID 162919858) has the molecular formula C44H75NO13 and a molecular weight of 826.08 g/mol. Its IUPAC name is N-[(2S,6S)-6-[(3S,5S,8R,9S,10S,13S,14R,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2S,6S)-6-[(3S,5S,8R,9S,10S,13S,14R,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]-3-methylbutanamide
PubChem CID162919858
Molecular FormulaC44H75NO13
Molecular Weight826.08 g/mol
Exact Mass825.52
IUPAC NameN-[(2S,6S)-6-[(3S,5S,8R,9S,10S,13S,14R,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC[C@@H](C)CCC(=O)[C@@H](C)[C@H]1[C@H](O)C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C44H75NO13/c1-21(2)16-33(49)45-19-22(3)8-11-30(47)23(4)34-31(48)18-29-27-10-9-25-17-26(12-14-43(25,6)28(27)13-15-44(29,34)7)56-42-39(54)37(52)40(32(20-46)57-42)58-41-38(53)36(51)35(50)24(5)55-41/h21-29,31-32,34-42,46,48,50-54H,8-20H2,1-7H3,(H,45,49)/t22-,23+,24-,25-,26-,27+,28-,29+,31+,32+,34-,35-,36+,37+,38+,39+,40+,41+,42+,43-,44-/m0/s1
InChIKeyGFQILTPWOINTFP-SBRXGMDJSA-N
XLogP2.44
TPSA224.70 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.08
LogP ≤ 52.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[(2S,6S)-6-[(3S,5S,8R,9S,10S,13S,14R,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,6S)-6-[(3S,5S,8R,9S,10S,13S,14R,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]-3-methylbutanamide?
The IUPAC name of N-[(2S,6S)-6-[(3S,5S,8R,9S,10S,13S,14R,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]-3-methylbutanamide (CID 162919858) is N-[(2S,6S)-6-[(3S,5S,8R,9S,10S,13S,14R,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]-3-methylbutanamide.
What is the SMILES notation for N-[(2S,6S)-6-[(3S,5S,8R,9S,10S,13S,14R,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]-3-methylbutanamide?
The canonical SMILES for N-[(2S,6S)-6-[(3S,5S,8R,9S,10S,13S,14R,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]-3-methylbutanamide is CC(C)CC(=O)NC[C@@H](C)CCC(=O)[C@@H](C)[C@H]1[C@H](O)C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of N-[(2S,6S)-6-[(3S,5S,8R,9S,10S,13S,14R,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]-3-methylbutanamide?
The InChIKey is GFQILTPWOINTFP-SBRXGMDJSA-N. The full InChI is InChI=1S/C44H75NO13/c1-21(2)16-33(49)45-19-22(3)8-11-30(47)23(4)34-31(48)18-29-27-10-9-25-17-26(12-14-43(25,6)28(27)13-15-44(29,34)7)56-42-39(54)37(52)40(32(20-46)57-42)58-41-38(53)36(51)35(50)24(5)55-41/h21-29,31-32,34-42,46,48,50-54H,8-20H2,1-7H3,(H,45,49)/t22-,23+,24-,25-,26-,27+,28-,29+,31+,32+,34-,35-,36+,37+,38+,39+,40+,41+,42+,43-,44-/m0/s1.
What are the key properties of N-[(2S,6S)-6-[(3S,5S,8R,9S,10S,13S,14R,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]-3-methylbutanamide?
N-[(2S,6S)-6-[(3S,5S,8R,9S,10S,13S,14R,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]-3-methylbutanamide has a molecular weight of 826.08 g/mol, XLogP of 2.44, 14 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,6S)-6-[(3S,5S,8R,9S,10S,13S,14R,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]-3-methylbutanamide is sourced from PubChem (CID 162919858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).