[[4-[[(2R,6S)-2-[3-(carbamoylamino)propyl]-6,7-dimethyl-5-oxooctanoyl]amino]phenyl]methoxy-hydroxyphosphoryl] [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate

C46H67N3O15P2 — CID 129027424

IUPAC[[4-[[(2R,6S)-2-[3-(carbamoylamino)propyl]-6,7-dimethyl-5-oxooctanoyl]amino]phenyl]methoxy-hydroxyphosphoryl] [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate
SMILESCCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COP(=O)(O)OP(=O)(O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CCC(=O)[C@@H](C)C(C)C)cc2)O1
InChIInChI=1S/C46H67N3O15P2/c1-7-9-40-62-39-23-35-34-17-14-31-22-33(50)19-20-44(31,5)41(34)37(52)24-45(35,6)46(39,63-40)38(53)26-61-66(58,59)64-65(56,57)60-25-29-11-15-32(16-12-29)49-42(54)30(10-8-21-48-43(47)55)13-18-36(51)28(4)27(2)3/h11-12,15-16,19-20,22,27-28,30,34-35,37,39-41,52H,7-10,13-14,17-18,21,23-26H2,1-6H3,(H,49,54)(H,56,57)(H,58,59)(H3,47,48,55)/t28-,30+,34-,35-,37-,39+,40?,41+,44-,45-,46+/m0/s1
InChIKeyDOOIXJUTWCAFAC-MHVZUEHPSA-N
MW964.00 g/mol
LogP6.82
Rot. Bonds22

About [[4-[[(2R,6S)-2-[3-(carbamoylamino)propyl]-6,7-dimethyl-5-oxooctanoyl]amino]phenyl]methoxy-hydroxyphosphoryl] [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate

[[4-[[(2R,6S)-2-[3-(carbamoylamino)propyl]-6,7-dimethyl-5-oxooctanoyl]amino]phenyl]methoxy-hydroxyphosphoryl] [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate (PubChem CID 129027424) has the molecular formula C46H67N3O15P2 and a molecular weight of 964.00 g/mol. Its IUPAC name is [[4-[[(2R,6S)-2-[3-(carbamoylamino)propyl]-6,7-dimethyl-5-oxooctanoyl]amino]phenyl]methoxy-hydroxyphosphoryl] [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate.

Molecular Properties

Compound Name[[4-[[(2R,6S)-2-[3-(carbamoylamino)propyl]-6,7-dimethyl-5-oxooctanoyl]amino]phenyl]methoxy-hydroxyphosphoryl] [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate
PubChem CID129027424
Molecular FormulaC46H67N3O15P2
Molecular Weight964.00 g/mol
Exact Mass963.40
IUPAC Name[[4-[[(2R,6S)-2-[3-(carbamoylamino)propyl]-6,7-dimethyl-5-oxooctanoyl]amino]phenyl]methoxy-hydroxyphosphoryl] [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate
SMILESCCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COP(=O)(O)OP(=O)(O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CCC(=O)[C@@H](C)C(C)C)cc2)O1
InChIInChI=1S/C46H67N3O15P2/c1-7-9-40-62-39-23-35-34-17-14-31-22-33(50)19-20-44(31,5)41(34)37(52)24-45(35,6)46(39,63-40)38(53)26-61-66(58,59)64-65(56,57)60-25-29-11-15-32(16-12-29)49-42(54)30(10-8-21-48-43(47)55)13-18-36(51)28(4)27(2)3/h11-12,15-16,19-20,22,27-28,30,34-35,37,39-41,52H,7-10,13-14,17-18,21,23-26H2,1-6H3,(H,49,54)(H,56,57)(H,58,59)(H3,47,48,55)/t28-,30+,34-,35-,37-,39+,40?,41+,44-,45-,46+/m0/s1
InChIKeyDOOIXJUTWCAFAC-MHVZUEHPSA-N
XLogP6.82
TPSA276.41 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500964.00
LogP ≤ 56.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [[4-[[(2R,6S)-2-[3-(carbamoylamino)propyl]-6,7-dimethyl-5-oxooctanoyl]amino]phenyl]methoxy-hydroxyphosphoryl] [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate with MolForge

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Related Compounds

[2-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]methyl]benzoate
CID 139307983
1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanedioate
CID 139308753
[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-non-1-yn-3-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate
CID 167147411
[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-[2-[[4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 139308082
[4-[[(2S)-2-[[(2S)-2-[6-(3-alumanylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate
CID 163861807
1-O-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl] 4-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanedioate
CID 167147471
N-[4-[2-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]propanamide
CID 154985355
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-[2-[4-(propan-2-ylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 142474577
N-[4-[2-[(6R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]propanamide
CID 134507154
(1S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 166809339
(6R)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 142474576
(1S,2R,4R,8S,9S,11R,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 163285063

Frequently Asked Questions

What is the IUPAC name of [[4-[[(2R,6S)-2-[3-(carbamoylamino)propyl]-6,7-dimethyl-5-oxooctanoyl]amino]phenyl]methoxy-hydroxyphosphoryl] [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate?
The IUPAC name of [[4-[[(2R,6S)-2-[3-(carbamoylamino)propyl]-6,7-dimethyl-5-oxooctanoyl]amino]phenyl]methoxy-hydroxyphosphoryl] [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate (CID 129027424) is [[4-[[(2R,6S)-2-[3-(carbamoylamino)propyl]-6,7-dimethyl-5-oxooctanoyl]amino]phenyl]methoxy-hydroxyphosphoryl] [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate.
What is the SMILES notation for [[4-[[(2R,6S)-2-[3-(carbamoylamino)propyl]-6,7-dimethyl-5-oxooctanoyl]amino]phenyl]methoxy-hydroxyphosphoryl] [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate?
The canonical SMILES for [[4-[[(2R,6S)-2-[3-(carbamoylamino)propyl]-6,7-dimethyl-5-oxooctanoyl]amino]phenyl]methoxy-hydroxyphosphoryl] [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate is CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COP(=O)(O)OP(=O)(O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CCC(=O)[C@@H](C)C(C)C)cc2)O1.
What is the InChIKey of [[4-[[(2R,6S)-2-[3-(carbamoylamino)propyl]-6,7-dimethyl-5-oxooctanoyl]amino]phenyl]methoxy-hydroxyphosphoryl] [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate?
The InChIKey is DOOIXJUTWCAFAC-MHVZUEHPSA-N. The full InChI is InChI=1S/C46H67N3O15P2/c1-7-9-40-62-39-23-35-34-17-14-31-22-33(50)19-20-44(31,5)41(34)37(52)24-45(35,6)46(39,63-40)38(53)26-61-66(58,59)64-65(56,57)60-25-29-11-15-32(16-12-29)49-42(54)30(10-8-21-48-43(47)55)13-18-36(51)28(4)27(2)3/h11-12,15-16,19-20,22,27-28,30,34-35,37,39-41,52H,7-10,13-14,17-18,21,23-26H2,1-6H3,(H,49,54)(H,56,57)(H,58,59)(H3,47,48,55)/t28-,30+,34-,35-,37-,39+,40?,41+,44-,45-,46+/m0/s1.
What are the key properties of [[4-[[(2R,6S)-2-[3-(carbamoylamino)propyl]-6,7-dimethyl-5-oxooctanoyl]amino]phenyl]methoxy-hydroxyphosphoryl] [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate?
[[4-[[(2R,6S)-2-[3-(carbamoylamino)propyl]-6,7-dimethyl-5-oxooctanoyl]amino]phenyl]methoxy-hydroxyphosphoryl] [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate has a molecular weight of 964.00 g/mol, XLogP of 6.82, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[(2R,6S)-2-[3-(carbamoylamino)propyl]-6,7-dimethyl-5-oxooctanoyl]amino]phenyl]methoxy-hydroxyphosphoryl] [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate is sourced from PubChem (CID 129027424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).