[2-(11-hydroxy-9,13-dimethyl-6-propylspiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-16,2'-oxirane]-8-yl)-2-oxoethyl] 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(4-hydroxybutyl)amino]hexanoate

C59H99NO10 — CID 177352628

IUPAC[2-(11-hydroxy-9,13-dimethyl-6-propylspiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-16,2'-oxirane]-8-yl)-2-oxoethyl] 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(4-hydroxybutyl)amino]hexanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCN(CCCCO)CCCCCC(=O)OCC(=O)C12OC(CCC)OC1CC1C3CCC4=CC5(C=CC4(C)C3C(O)CC12C)CO5
InChIInChI=1S/C59H99NO10/c1-6-9-11-13-15-19-28-46(29-20-16-14-12-10-7-2)68-53(65)31-22-18-24-37-60(38-25-26-39-61)36-23-17-21-30-52(64)66-43-50(63)59-51(69-54(70-59)27-8-3)40-48-47-33-32-45-41-58(44-67-58)35-34-56(45,4)55(47)49(62)42-57(48,59)5/h34-35,41,46-49,51,54-55,61-62H,6-33,36-40,42-44H2,1-5H3
InChIKeyJSXCUBFHJHJDKA-UHFFFAOYSA-N
MW982.44 g/mol
LogP12.08
Rot. Bonds36

About [2-(11-hydroxy-9,13-dimethyl-6-propylspiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-16,2'-oxirane]-8-yl)-2-oxoethyl] 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(4-hydroxybutyl)amino]hexanoate

[2-(11-hydroxy-9,13-dimethyl-6-propylspiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-16,2'-oxirane]-8-yl)-2-oxoethyl] 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(4-hydroxybutyl)amino]hexanoate (PubChem CID 177352628) has the molecular formula C59H99NO10 and a molecular weight of 982.44 g/mol. Its IUPAC name is [2-(11-hydroxy-9,13-dimethyl-6-propylspiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-16,2'-oxirane]-8-yl)-2-oxoethyl] 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(4-hydroxybutyl)amino]hexanoate.

Molecular Properties

Compound Name[2-(11-hydroxy-9,13-dimethyl-6-propylspiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-16,2'-oxirane]-8-yl)-2-oxoethyl] 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(4-hydroxybutyl)amino]hexanoate
PubChem CID177352628
Molecular FormulaC59H99NO10
Molecular Weight982.44 g/mol
Exact Mass981.73
IUPAC Name[2-(11-hydroxy-9,13-dimethyl-6-propylspiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-16,2'-oxirane]-8-yl)-2-oxoethyl] 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(4-hydroxybutyl)amino]hexanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCN(CCCCO)CCCCCC(=O)OCC(=O)C12OC(CCC)OC1CC1C3CCC4=CC5(C=CC4(C)C3C(O)CC12C)CO5
InChIInChI=1S/C59H99NO10/c1-6-9-11-13-15-19-28-46(29-20-16-14-12-10-7-2)68-53(65)31-22-18-24-37-60(38-25-26-39-61)36-23-17-21-30-52(64)66-43-50(63)59-51(69-54(70-59)27-8-3)40-48-47-33-32-45-41-58(44-67-58)35-34-56(45,4)55(47)49(62)42-57(48,59)5/h34-35,41,46-49,51,54-55,61-62H,6-33,36-40,42-44H2,1-5H3
InChIKeyJSXCUBFHJHJDKA-UHFFFAOYSA-N
XLogP12.08
TPSA144.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds36
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.44
LogP ≤ 512.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-(11-hydroxy-9,13-dimethyl-6-propylspiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-16,2'-oxirane]-8-yl)-2-oxoethyl] 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(4-hydroxybutyl)amino]hexanoate with MolForge

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Related Compounds

[2-(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] 6-[6,6-diheptoxyhexyl(4-hydroxybutyl)amino]hexanoate
CID 177352814
[2-(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] 6-[6,6-dihexoxyhexyl(4-hydroxybutyl)amino]hexanoate
CID 177352539
tridecan-7-yl 8-[butyl-[6-[2-(9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl)-2-oxoethoxy]-6-oxohexyl]amino]octanoate
CID 177352701
[2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] octadec-9-enoate
CID 91471973
[2-[(2S,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-hydrazinyl-2-oxoethyl)carbamate
CID 142619881
(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
2-(aminomethoxy)-1-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-methylidene-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]ethanone
CID 149179925
(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-(2-methylsulfanylacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 165340507
(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,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
1-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]pentan-3-yl [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 129308446
(4R,6R,8S)-11-hydroxy-8-(2-isoquinolin-1-ylsulfanylacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 158102366

Frequently Asked Questions

What is the IUPAC name of [2-(11-hydroxy-9,13-dimethyl-6-propylspiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-16,2'-oxirane]-8-yl)-2-oxoethyl] 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(4-hydroxybutyl)amino]hexanoate?
The IUPAC name of [2-(11-hydroxy-9,13-dimethyl-6-propylspiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-16,2'-oxirane]-8-yl)-2-oxoethyl] 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(4-hydroxybutyl)amino]hexanoate (CID 177352628) is [2-(11-hydroxy-9,13-dimethyl-6-propylspiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-16,2'-oxirane]-8-yl)-2-oxoethyl] 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(4-hydroxybutyl)amino]hexanoate.
What is the SMILES notation for [2-(11-hydroxy-9,13-dimethyl-6-propylspiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-16,2'-oxirane]-8-yl)-2-oxoethyl] 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(4-hydroxybutyl)amino]hexanoate?
The canonical SMILES for [2-(11-hydroxy-9,13-dimethyl-6-propylspiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-16,2'-oxirane]-8-yl)-2-oxoethyl] 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(4-hydroxybutyl)amino]hexanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCN(CCCCO)CCCCCC(=O)OCC(=O)C12OC(CCC)OC1CC1C3CCC4=CC5(C=CC4(C)C3C(O)CC12C)CO5.
What is the InChIKey of [2-(11-hydroxy-9,13-dimethyl-6-propylspiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-16,2'-oxirane]-8-yl)-2-oxoethyl] 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(4-hydroxybutyl)amino]hexanoate?
The InChIKey is JSXCUBFHJHJDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H99NO10/c1-6-9-11-13-15-19-28-46(29-20-16-14-12-10-7-2)68-53(65)31-22-18-24-37-60(38-25-26-39-61)36-23-17-21-30-52(64)66-43-50(63)59-51(69-54(70-59)27-8-3)40-48-47-33-32-45-41-58(44-67-58)35-34-56(45,4)55(47)49(62)42-57(48,59)5/h34-35,41,46-49,51,54-55,61-62H,6-33,36-40,42-44H2,1-5H3.
What are the key properties of [2-(11-hydroxy-9,13-dimethyl-6-propylspiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-16,2'-oxirane]-8-yl)-2-oxoethyl] 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(4-hydroxybutyl)amino]hexanoate?
[2-(11-hydroxy-9,13-dimethyl-6-propylspiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-16,2'-oxirane]-8-yl)-2-oxoethyl] 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(4-hydroxybutyl)amino]hexanoate has a molecular weight of 982.44 g/mol, XLogP of 12.08, 36 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(11-hydroxy-9,13-dimethyl-6-propylspiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-16,2'-oxirane]-8-yl)-2-oxoethyl] 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(4-hydroxybutyl)amino]hexanoate is sourced from PubChem (CID 177352628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).