prop-2-enyl N-[(3R,4R,6R,7Z,9Z)-4-bis(prop-2-enoxy)phosphoryloxy-10-cyclohexyl-3-[(E)-2-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-3,6-dihydroxydeca-7,9-dienyl]carbamate

C35H52NO10P — CID 24897374

IUPACprop-2-enyl N-[(3R,4R,6R,7Z,9Z)-4-bis(prop-2-enoxy)phosphoryloxy-10-cyclohexyl-3-[(E)-2-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-3,6-dihydroxydeca-7,9-dienyl]carbamate
SMILESC=CCOC(=O)NCC[C@@](O)(/C=C/[C@@H]1OC(=O)C=C[C@@H]1CC)[C@@H](C[C@@H](O)/C=C\C=C/C1CCCCC1)OP(=O)(OCC=C)OCC=C
InChIInChI=1S/C35H52NO10P/c1-5-24-42-34(39)36-23-22-35(40,21-20-31-29(8-4)18-19-33(38)45-31)32(46-47(41,43-25-6-2)44-26-7-3)27-30(37)17-13-12-16-28-14-10-9-11-15-28/h5-7,12-13,16-21,28-32,37,40H,1-3,8-11,14-15,22-27H2,4H3,(H,36,39)/b16-12-,17-13-,21-20+/t29-,30-,31-,32+,35-/m0/s1
InChIKeyDQFCSUPXAHRUPX-WOFSACRLSA-N
MW677.77 g/mol
LogP6.43
Rot. Bonds22

About prop-2-enyl N-[(3R,4R,6R,7Z,9Z)-4-bis(prop-2-enoxy)phosphoryloxy-10-cyclohexyl-3-[(E)-2-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-3,6-dihydroxydeca-7,9-dienyl]carbamate

prop-2-enyl N-[(3R,4R,6R,7Z,9Z)-4-bis(prop-2-enoxy)phosphoryloxy-10-cyclohexyl-3-[(E)-2-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-3,6-dihydroxydeca-7,9-dienyl]carbamate (PubChem CID 24897374) has the molecular formula C35H52NO10P and a molecular weight of 677.77 g/mol. Its IUPAC name is prop-2-enyl N-[(3R,4R,6R,7Z,9Z)-4-bis(prop-2-enoxy)phosphoryloxy-10-cyclohexyl-3-[(E)-2-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-3,6-dihydroxydeca-7,9-dienyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(3R,4R,6R,7Z,9Z)-4-bis(prop-2-enoxy)phosphoryloxy-10-cyclohexyl-3-[(E)-2-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-3,6-dihydroxydeca-7,9-dienyl]carbamate
PubChem CID24897374
Molecular FormulaC35H52NO10P
Molecular Weight677.77 g/mol
Exact Mass677.33
IUPAC Nameprop-2-enyl N-[(3R,4R,6R,7Z,9Z)-4-bis(prop-2-enoxy)phosphoryloxy-10-cyclohexyl-3-[(E)-2-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-3,6-dihydroxydeca-7,9-dienyl]carbamate
SMILESC=CCOC(=O)NCC[C@@](O)(/C=C/[C@@H]1OC(=O)C=C[C@@H]1CC)[C@@H](C[C@@H](O)/C=C\C=C/C1CCCCC1)OP(=O)(OCC=C)OCC=C
InChIInChI=1S/C35H52NO10P/c1-5-24-42-34(39)36-23-22-35(40,21-20-31-29(8-4)18-19-33(38)45-31)32(46-47(41,43-25-6-2)44-26-7-3)27-30(37)17-13-12-16-28-14-10-9-11-15-28/h5-7,12-13,16-21,28-32,37,40H,1-3,8-11,14-15,22-27H2,4H3,(H,36,39)/b16-12-,17-13-,21-20+/t29-,30-,31-,32+,35-/m0/s1
InChIKeyDQFCSUPXAHRUPX-WOFSACRLSA-N
XLogP6.43
TPSA149.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.77
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze prop-2-enyl N-[(3R,4R,6R,7Z,9Z)-4-bis(prop-2-enoxy)phosphoryloxy-10-cyclohexyl-3-[(E)-2-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-3,6-dihydroxydeca-7,9-dienyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 5-methylhexanoate
CID 6450545
Phoslactomycin B
CID 11497184
Phoslactomycin C
CID 6439130
Phoslactomycin D
CID 6439131
Phoslactomycin F
CID 6439132
Phoslactomycin A
CID 6443962
Phosphazomycin C complex
CID 6443978
Leustroducsin A
CID 139583492
[(1E,4R,6R,7Z,9Z)-3-(2-aminoethyl)-10-cyclohexyl-1-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxydeca-1,7,9-trien-4-yl] dihydrogen phosphate
CID 139586999
[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(3S)-3-hydroxycyclohexyl]deca-1,7,9-trien-4-yl] dihydrogen phosphate
CID 163103690
Phospholine
CID 6439129
Leustroducsin H
CID 10506367

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(3R,4R,6R,7Z,9Z)-4-bis(prop-2-enoxy)phosphoryloxy-10-cyclohexyl-3-[(E)-2-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-3,6-dihydroxydeca-7,9-dienyl]carbamate?
The IUPAC name of prop-2-enyl N-[(3R,4R,6R,7Z,9Z)-4-bis(prop-2-enoxy)phosphoryloxy-10-cyclohexyl-3-[(E)-2-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-3,6-dihydroxydeca-7,9-dienyl]carbamate (CID 24897374) is prop-2-enyl N-[(3R,4R,6R,7Z,9Z)-4-bis(prop-2-enoxy)phosphoryloxy-10-cyclohexyl-3-[(E)-2-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-3,6-dihydroxydeca-7,9-dienyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(3R,4R,6R,7Z,9Z)-4-bis(prop-2-enoxy)phosphoryloxy-10-cyclohexyl-3-[(E)-2-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-3,6-dihydroxydeca-7,9-dienyl]carbamate?
The canonical SMILES for prop-2-enyl N-[(3R,4R,6R,7Z,9Z)-4-bis(prop-2-enoxy)phosphoryloxy-10-cyclohexyl-3-[(E)-2-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-3,6-dihydroxydeca-7,9-dienyl]carbamate is C=CCOC(=O)NCC[C@@](O)(/C=C/[C@@H]1OC(=O)C=C[C@@H]1CC)[C@@H](C[C@@H](O)/C=C\C=C/C1CCCCC1)OP(=O)(OCC=C)OCC=C.
What is the InChIKey of prop-2-enyl N-[(3R,4R,6R,7Z,9Z)-4-bis(prop-2-enoxy)phosphoryloxy-10-cyclohexyl-3-[(E)-2-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-3,6-dihydroxydeca-7,9-dienyl]carbamate?
The InChIKey is DQFCSUPXAHRUPX-WOFSACRLSA-N. The full InChI is InChI=1S/C35H52NO10P/c1-5-24-42-34(39)36-23-22-35(40,21-20-31-29(8-4)18-19-33(38)45-31)32(46-47(41,43-25-6-2)44-26-7-3)27-30(37)17-13-12-16-28-14-10-9-11-15-28/h5-7,12-13,16-21,28-32,37,40H,1-3,8-11,14-15,22-27H2,4H3,(H,36,39)/b16-12-,17-13-,21-20+/t29-,30-,31-,32+,35-/m0/s1.
What are the key properties of prop-2-enyl N-[(3R,4R,6R,7Z,9Z)-4-bis(prop-2-enoxy)phosphoryloxy-10-cyclohexyl-3-[(E)-2-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-3,6-dihydroxydeca-7,9-dienyl]carbamate?
prop-2-enyl N-[(3R,4R,6R,7Z,9Z)-4-bis(prop-2-enoxy)phosphoryloxy-10-cyclohexyl-3-[(E)-2-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-3,6-dihydroxydeca-7,9-dienyl]carbamate has a molecular weight of 677.77 g/mol, XLogP of 6.43, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(3R,4R,6R,7Z,9Z)-4-bis(prop-2-enoxy)phosphoryloxy-10-cyclohexyl-3-[(E)-2-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-3,6-dihydroxydeca-7,9-dienyl]carbamate is sourced from PubChem (CID 24897374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).