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

C40H70N2O12 — CID 101271367

IUPAC(4R)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
SMILESC[C@H](CCC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N)[C@H](O)O[C@@H]2COCCO)O[C@H](COCCO)[C@@H](O)[C@@H]1O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C40H70N2O12/c1-22(25-10-11-26-24-9-8-23-6-4-5-14-39(23,2)27(24)13-15-40(25,26)3)7-12-30(45)42-32-35(48)33(46)28(20-50-18-16-43)53-38(32)54-36-29(21-51-19-17-44)52-37(49)31(41)34(36)47/h22-29,31-38,43-44,46-49H,4-21,41H2,1-3H3,(H,42,45)/t22-,23+,24+,25-,26+,27+,28-,29-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40-/m1/s1
InChIKeyRTJHYVWVDXREDO-UTQSMJFWSA-N
MW771.00 g/mol
LogP1.19
Rot. Bonds15

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

(4R)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (PubChem CID 101271367) has the molecular formula C40H70N2O12 and a molecular weight of 771.00 g/mol. Its IUPAC name is (4R)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

Molecular Properties

Compound Name(4R)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
PubChem CID101271367
Molecular FormulaC40H70N2O12
Molecular Weight771.00 g/mol
Exact Mass770.49
IUPAC Name(4R)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
SMILESC[C@H](CCC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N)[C@H](O)O[C@@H]2COCCO)O[C@H](COCCO)[C@@H](O)[C@@H]1O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C40H70N2O12/c1-22(25-10-11-26-24-9-8-23-6-4-5-14-39(23,2)27(24)13-15-40(25,26)3)7-12-30(45)42-32-35(48)33(46)28(20-50-18-16-43)53-38(32)54-36-29(21-51-19-17-44)52-37(49)31(41)34(36)47/h22-29,31-38,43-44,46-49H,4-21,41H2,1-3H3,(H,42,45)/t22-,23+,24+,25-,26+,27+,28-,29-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40-/m1/s1
InChIKeyRTJHYVWVDXREDO-UTQSMJFWSA-N
XLogP1.19
TPSA222.65 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.00
LogP ≤ 51.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (4R)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide with MolForge

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Related Compounds

(4R)-4-[(5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpentanamide
CID 134331009
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-hydroxypentanamide
CID 22874801
amino (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 174788170
ethane;methyl (4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 145213930
4-[(5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 130392407
4-[(5S,8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylpentanamide;methanol
CID 145157647
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-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]-N-[2-(2-hydroxyethoxy)ethyl]pentanamide
CID 102478054
4-[(8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propylpentanamide
CID 145157664
(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-ol;ethane
CID 145429423
propan-2-yl (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 141320870
acetylene;ethyl (4R)-4-[(13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 142168144
(4S)-4-[(5R,8S,9R,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
CID 124897386

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
The IUPAC name of (4R)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (CID 101271367) is (4R)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.
What is the SMILES notation for (4R)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
The canonical SMILES for (4R)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is C[C@H](CCC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N)[C@H](O)O[C@@H]2COCCO)O[C@H](COCCO)[C@@H](O)[C@@H]1O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
The InChIKey is RTJHYVWVDXREDO-UTQSMJFWSA-N. The full InChI is InChI=1S/C40H70N2O12/c1-22(25-10-11-26-24-9-8-23-6-4-5-14-39(23,2)27(24)13-15-40(25,26)3)7-12-30(45)42-32-35(48)33(46)28(20-50-18-16-43)53-38(32)54-36-29(21-51-19-17-44)52-37(49)31(41)34(36)47/h22-29,31-38,43-44,46-49H,4-21,41H2,1-3H3,(H,42,45)/t22-,23+,24+,25-,26+,27+,28-,29-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40-/m1/s1.
What are the key properties of (4R)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
(4R)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide has a molecular weight of 771.00 g/mol, XLogP of 1.19, 15 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(2-hydroxyethoxymethyl)oxan-3-yl]-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is sourced from PubChem (CID 101271367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).