6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid

C49H86N2O5 — CID 91441500

IUPAC6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid
SMILESCCCCCCCCC=CCCCCCCCCNC(=O)O[C@@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCC(=O)NCCCCCC(=O)O)C1
InChIInChI=1S/C49H86N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-36-51-47(55)56-40-31-33-48(3)39(37-40)26-27-41-43-29-28-42(49(43,4)34-32-44(41)48)38(2)25-30-45(52)50-35-23-20-21-24-46(53)54/h12-13,38-44H,5-11,14-37H2,1-4H3,(H,50,52)(H,51,55)(H,53,54)/t38-,39?,40-,41?,42-,43?,44?,48+,49-/m1/s1
InChIKeyPYRXXDKRZAZWSG-CULFIWSXSA-N
MW783.24 g/mol
LogP12.96
Rot. Bonds27

About 6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid

6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid (PubChem CID 91441500) has the molecular formula C49H86N2O5 and a molecular weight of 783.24 g/mol. Its IUPAC name is 6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid
PubChem CID91441500
Molecular FormulaC49H86N2O5
Molecular Weight783.24 g/mol
Exact Mass782.65
IUPAC Name6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid
SMILESCCCCCCCCC=CCCCCCCCCNC(=O)O[C@@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCC(=O)NCCCCCC(=O)O)C1
InChIInChI=1S/C49H86N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-36-51-47(55)56-40-31-33-48(3)39(37-40)26-27-41-43-29-28-42(49(43,4)34-32-44(41)48)38(2)25-30-45(52)50-35-23-20-21-24-46(53)54/h12-13,38-44H,5-11,14-37H2,1-4H3,(H,50,52)(H,51,55)(H,53,54)/t38-,39?,40-,41?,42-,43?,44?,48+,49-/m1/s1
InChIKeyPYRXXDKRZAZWSG-CULFIWSXSA-N
XLogP12.96
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.24
LogP ≤ 512.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid with MolForge

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Related Compounds

[(3R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-5-[[(Z)-octadec-9-enyl]amino]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-ethylcarbamate
CID 137487587
(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(Z)-octadec-9-enoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11534706
[(3R,5S,8S,14S,17R)-17-[5-[2-[[(E)-dodec-10-enoyl]amino]ethylamino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate
CID 69177999
4-[(3R,10S,13R,17R)-3-methoxy-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-octadecylpentanamide
CID 140945390
4-[(3S,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 123851406
dec-1-ene;ethane;hexane;molecular hydrogen;(4R)-N-octyl-4-[(3R,10S,13R,17R)-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 171500250
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 156857608
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 69167517
(Z)-N-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide
CID 138722763
(4R)-4-[10,13-dimethyl-3-[[(Z)-octadec-9-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl iodide
CID 143815748
[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 69168423
octadec-9-enyl (4R)-4-[(3R,10S,13R)-3-methoxy-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 176937209

Frequently Asked Questions

What is the IUPAC name of 6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid (CID 91441500) is 6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid is CCCCCCCCC=CCCCCCCCCNC(=O)O[C@@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCC(=O)NCCCCCC(=O)O)C1.
What is the InChIKey of 6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid?
The InChIKey is PYRXXDKRZAZWSG-CULFIWSXSA-N. The full InChI is InChI=1S/C49H86N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-36-51-47(55)56-40-31-33-48(3)39(37-40)26-27-41-43-29-28-42(49(43,4)34-32-44(41)48)38(2)25-30-45(52)50-35-23-20-21-24-46(53)54/h12-13,38-44H,5-11,14-37H2,1-4H3,(H,50,52)(H,51,55)(H,53,54)/t38-,39?,40-,41?,42-,43?,44?,48+,49-/m1/s1.
What are the key properties of 6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid?
6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid has a molecular weight of 783.24 g/mol, XLogP of 12.96, 27 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 91441500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).