(4R)-4-[(3S,5R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,1-dioctadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide

C60H113NO2 — CID 68992130

IUPAC(4R)-4-[(3S,5R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,1-dioctadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide
SMILESCCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)C[C@@H](O)C[C@H]2CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(N)=O)[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C60H113NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-45-60(46-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)49-52(62)48-51-39-40-53-55-42-41-54(50(3)38-43-57(61)63)58(55,4)47-44-56(53)59(51,60)5/h50-56,62H,6-49H2,1-5H3,(H2,61,63)/t50-,51-,52+,53+,54-,55+,56+,58-,59+/m1/s1
InChIKeyJEPMWFAPLDRMME-ZOERMVQQSA-N
MW880.57 g/mol
LogP18.81
Rot. Bonds38

About (4R)-4-[(3S,5R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,1-dioctadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide

(4R)-4-[(3S,5R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,1-dioctadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide (PubChem CID 68992130) has the molecular formula C60H113NO2 and a molecular weight of 880.57 g/mol. Its IUPAC name is (4R)-4-[(3S,5R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,1-dioctadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide.

Molecular Properties

Compound Name(4R)-4-[(3S,5R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,1-dioctadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide
PubChem CID68992130
Molecular FormulaC60H113NO2
Molecular Weight880.57 g/mol
Exact Mass879.88
IUPAC Name(4R)-4-[(3S,5R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,1-dioctadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide
SMILESCCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)C[C@@H](O)C[C@H]2CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(N)=O)[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C60H113NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-45-60(46-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)49-52(62)48-51-39-40-53-55-42-41-54(50(3)38-43-57(61)63)58(55,4)47-44-56(53)59(51,60)5/h50-56,62H,6-49H2,1-5H3,(H2,61,63)/t50-,51-,52+,53+,54-,55+,56+,58-,59+/m1/s1
InChIKeyJEPMWFAPLDRMME-ZOERMVQQSA-N
XLogP18.81
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.57
LogP ≤ 518.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R)-4-[(3S,5R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,1-dioctadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide with MolForge

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Related Compounds

hexyl (4R)-4-[(3R,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]pentanoate
CID 102086008
3,3-dimethylbutan-2-amine;(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]pentanamide
CID 70150304
4-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide
CID 20683777
(2R)-2-[(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]tricosan-5-one
CID 141065784
(4R)-4-[(3S,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]pentanoate
CID 20849034
2-ethoxyethyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-1,1-diacetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 18345999
(4R)-4-[(3R,5R,8S,9S,10R,13S,14S)-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]pentanoic acid
CID 53393619
(4R)-4-[(3S,10S,13R)-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]pentanoic acid
CID 155152908
4-[(3R,5R,9S,10S,13R)-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]pentanoic acid
CID 70834894
(4R)-4-[(3R,5S,8R,9R,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]pentanoic acid
CID 11875910
(4R)-4-[(3S,5S,8S,9S,10R,13S,14R,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]pentanoic acid
CID 6604247
(3S,8R,9S,10S,13R,14S,17R)-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-ol
CID 151305024

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,5R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,1-dioctadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide?
The IUPAC name of (4R)-4-[(3S,5R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,1-dioctadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide (CID 68992130) is (4R)-4-[(3S,5R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,1-dioctadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide.
What is the SMILES notation for (4R)-4-[(3S,5R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,1-dioctadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide?
The canonical SMILES for (4R)-4-[(3S,5R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,1-dioctadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide is CCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)C[C@@H](O)C[C@H]2CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(N)=O)[C@@]4(C)CC[C@@H]3[C@]21C.
What is the InChIKey of (4R)-4-[(3S,5R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,1-dioctadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide?
The InChIKey is JEPMWFAPLDRMME-ZOERMVQQSA-N. The full InChI is InChI=1S/C60H113NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-45-60(46-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)49-52(62)48-51-39-40-53-55-42-41-54(50(3)38-43-57(61)63)58(55,4)47-44-56(53)59(51,60)5/h50-56,62H,6-49H2,1-5H3,(H2,61,63)/t50-,51-,52+,53+,54-,55+,56+,58-,59+/m1/s1.
What are the key properties of (4R)-4-[(3S,5R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,1-dioctadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide?
(4R)-4-[(3S,5R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,1-dioctadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide has a molecular weight of 880.57 g/mol, XLogP of 18.81, 38 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,5R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,1-dioctadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide is sourced from PubChem (CID 68992130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).