[(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxy-1-phosphanylideneethyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid

C30H40N2O8P2 — CID 129027382

IUPAC[(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxy-1-phosphanylideneethyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid
SMILES[H]/P=C(\COC(C)=O)[C@@]12OC(CCC)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OP(=O)(O)n3ccnc3)C[C@@]12C
InChIInChI=1S/C30H40N2O8P2/c1-5-6-26-38-24-14-22-21-8-7-19-13-20(34)9-10-28(19,3)27(21)23(40-42(35,36)32-12-11-31-17-32)15-29(22,4)30(24,39-26)25(41)16-37-18(2)33/h9-13,17,21-24,26-27,41H,5-8,14-16H2,1-4H3,(H,35,36)/t21-,22-,23-,24+,26?,27+,28-,29-,30-/m0/s1
InChIKeyYWTPMGDNOGOJIS-DRUUZUCPSA-N
MW618.60 g/mol
LogP4.90
Rot. Bonds8

About [(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxy-1-phosphanylideneethyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid

[(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxy-1-phosphanylideneethyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid (PubChem CID 129027382) has the molecular formula C30H40N2O8P2 and a molecular weight of 618.60 g/mol. Its IUPAC name is [(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxy-1-phosphanylideneethyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid.

Molecular Properties

Compound Name[(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxy-1-phosphanylideneethyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid
PubChem CID129027382
Molecular FormulaC30H40N2O8P2
Molecular Weight618.60 g/mol
Exact Mass618.23
IUPAC Name[(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxy-1-phosphanylideneethyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid
SMILES[H]/P=C(\COC(C)=O)[C@@]12OC(CCC)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OP(=O)(O)n3ccnc3)C[C@@]12C
InChIInChI=1S/C30H40N2O8P2/c1-5-6-26-38-24-14-22-21-8-7-19-13-20(34)9-10-28(19,3)27(21)23(40-42(35,36)32-12-11-31-17-32)15-29(22,4)30(24,39-26)25(41)16-37-18(2)33/h9-13,17,21-24,26-27,41H,5-8,14-16H2,1-4H3,(H,35,36)/t21-,22-,23-,24+,26?,27+,28-,29-,30-/m0/s1
InChIKeyYWTPMGDNOGOJIS-DRUUZUCPSA-N
XLogP4.90
TPSA126.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.60
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxy-1-phosphanylideneethyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid 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

[(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid
CID 129280767
(1S,2S,4R,6S,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-diene-8-carboxylic acid
CID 99565998
(1S,2S,4R,6R,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-diene-8-carboxylic acid
CID 99565997
(2,5-dioxopyrrolidin-1-yl) [2-[(2S,4R,8S,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 142619792
4-[2-[(1S,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-oxoethoxy]-4-oxobutanoic acid
CID 142619848
(1S,2R,4R,6R,8S,9S,11R,12R,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-diene-8-carboxylate
CID 11872436
(1S,4R,8S,9S,11S,13R)-8-(2-aminoacetyl)-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134507114
[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
(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
2-[(1S,4R,8S,9S,12R,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-oxoacetaldehyde
CID 138454089
(1S,2S,4R,8S,9S,11S,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;hydrochloride
CID 175383400

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxy-1-phosphanylideneethyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid?
The IUPAC name of [(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxy-1-phosphanylideneethyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid (CID 129027382) is [(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxy-1-phosphanylideneethyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid.
What is the SMILES notation for [(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxy-1-phosphanylideneethyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid?
The canonical SMILES for [(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxy-1-phosphanylideneethyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid is [H]/P=C(\COC(C)=O)[C@@]12OC(CCC)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OP(=O)(O)n3ccnc3)C[C@@]12C.
What is the InChIKey of [(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxy-1-phosphanylideneethyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid?
The InChIKey is YWTPMGDNOGOJIS-DRUUZUCPSA-N. The full InChI is InChI=1S/C30H40N2O8P2/c1-5-6-26-38-24-14-22-21-8-7-19-13-20(34)9-10-28(19,3)27(21)23(40-42(35,36)32-12-11-31-17-32)15-29(22,4)30(24,39-26)25(41)16-37-18(2)33/h9-13,17,21-24,26-27,41H,5-8,14-16H2,1-4H3,(H,35,36)/t21-,22-,23-,24+,26?,27+,28-,29-,30-/m0/s1.
What are the key properties of [(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxy-1-phosphanylideneethyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid?
[(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxy-1-phosphanylideneethyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid has a molecular weight of 618.60 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxy-1-phosphanylideneethyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxy-imidazol-1-ylphosphinic acid is sourced from PubChem (CID 129027382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).