[(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

C48H84N2O4 — CID 69177999

IUPAC[(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
SMILESC/C=C/CCCCCCCCC(=O)NCCNC(=O)CCC(C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@H](OC(=O)CCCCCCCCC)CCC4(C)C3CCC12C
InChIInChI=1S/C48H84N2O4/c1-6-8-10-12-14-15-17-18-20-22-44(51)49-34-35-50-45(52)29-24-37(3)41-27-28-42-40-26-25-38-36-39(54-46(53)23-21-19-16-13-11-9-7-2)30-32-47(38,4)43(40)31-33-48(41,42)5/h6,8,37-43H,7,9-36H2,1-5H3,(H,49,51)(H,50,52)/b8-6+/t37?,38-,39+,40+,41+,42-,43?,47?,48?/m0/s1
InChIKeyZBPNFRUSNLGAFP-RLITWJNTSA-N
MW753.21 g/mol
LogP12.04
Rot. Bonds25

About [(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

[(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 (PubChem CID 69177999) has the molecular formula C48H84N2O4 and a molecular weight of 753.21 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID69177999
Molecular FormulaC48H84N2O4
Molecular Weight753.21 g/mol
Exact Mass752.64
IUPAC Name[(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
SMILESC/C=C/CCCCCCCCC(=O)NCCNC(=O)CCC(C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@H](OC(=O)CCCCCCCCC)CCC4(C)C3CCC12C
InChIInChI=1S/C48H84N2O4/c1-6-8-10-12-14-15-17-18-20-22-44(51)49-34-35-50-45(52)29-24-37(3)41-27-28-42-40-26-25-38-36-39(54-46(53)23-21-19-16-13-11-9-7-2)30-32-47(38,4)43(40)31-33-48(41,42)5/h6,8,37-43H,7,9-36H2,1-5H3,(H,49,51)(H,50,52)/b8-6+/t37?,38-,39+,40+,41+,42-,43?,47?,48?/m0/s1
InChIKeyZBPNFRUSNLGAFP-RLITWJNTSA-N
XLogP12.04
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.21
LogP ≤ 512.04
H-Bond Donors ≤ 52
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 [(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 with MolForge

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Related Compounds

(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,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
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
[(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
[(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
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
[10,13-dimethyl-17-(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] octanoate
CID 5249247
[(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] hexadecanoate
CID 69167328
[(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] octanoate
CID 69168624
[(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-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] dodecanoate
CID 66930433
[(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] hexadecanoate
CID 69168316
[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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] octadecanoate
CID 10941458

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C/CCCCCCCCC(=O)NCCNC(=O)CCC(C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@H](OC(=O)CCCCCCCCC)CCC4(C)C3CCC12C.
What is the InChIKey of [(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?
The InChIKey is ZBPNFRUSNLGAFP-RLITWJNTSA-N. The full InChI is InChI=1S/C48H84N2O4/c1-6-8-10-12-14-15-17-18-20-22-44(51)49-34-35-50-45(52)29-24-37(3)41-27-28-42-40-26-25-38-36-39(54-46(53)23-21-19-16-13-11-9-7-2)30-32-47(38,4)43(40)31-33-48(41,42)5/h6,8,37-43H,7,9-36H2,1-5H3,(H,49,51)(H,50,52)/b8-6+/t37?,38-,39+,40+,41+,42-,43?,47?,48?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 753.21 g/mol, XLogP of 12.04, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 69177999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).