(1S,2S,8S,9S,11S,12S,13R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C29H36O6 — CID 167194100

IUPAC(1S,2S,8S,9S,11S,12S,13R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESC=C/C(=C\C=C/C)C1OC2C[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)CO)O1
InChIInChI=1S/C29H36O6/c1-5-7-8-17(6-2)26-34-24-14-21-20-10-9-18-13-19(31)11-12-27(18,3)25(20)22(32)15-28(21,4)29(24,35-26)23(33)16-30/h5-8,11-13,20-22,24-26,30,32H,2,9-10,14-16H2,1,3-4H3/b7-5-,17-8+/t20-,21-,22-,24?,25+,26?,27-,28-,29+/m0/s1
InChIKeyTVXOAVVLNJQXBW-NERQOTPMSA-N
MW480.60 g/mol
LogP3.61
Rot. Bonds5

About (1S,2S,8S,9S,11S,12S,13R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,8S,9S,11S,12S,13R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 167194100) has the molecular formula C29H36O6 and a molecular weight of 480.60 g/mol. Its IUPAC name is (1S,2S,8S,9S,11S,12S,13R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name(1S,2S,8S,9S,11S,12S,13R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID167194100
Molecular FormulaC29H36O6
Molecular Weight480.60 g/mol
Exact Mass480.25
IUPAC Name(1S,2S,8S,9S,11S,12S,13R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESC=C/C(=C\C=C/C)C1OC2C[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)CO)O1
InChIInChI=1S/C29H36O6/c1-5-7-8-17(6-2)26-34-24-14-21-20-10-9-18-13-19(31)11-12-27(18,3)25(20)22(32)15-28(21,4)29(24,35-26)23(33)16-30/h5-8,11-13,20-22,24-26,30,32H,2,9-10,14-16H2,1,3-4H3/b7-5-,17-8+/t20-,21-,22-,24?,25+,26?,27-,28-,29+/m0/s1
InChIKeyTVXOAVVLNJQXBW-NERQOTPMSA-N
XLogP3.61
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,8S,9S,11S,12S,13R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

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Related Compounds

(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
(1R,2S,4R,8S,9S,11S,12R,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 26604448
(1R,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 51892886
(1S,2S,4S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 12882258
(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
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 165172400
(1S,2R,4R,6S,8S,9S,11S,12R,13R)-6-cyclohexyl-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 124519407
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-piperidin-4-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134575413
(1S,2S,4R,8S,9S,11S,12S,13R)-6-(2-cyclohexylethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 11431980
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(2-phenylethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 11785187
(1S,2S,4R,8S,9S,11S,12S,13R)-6-(2-bromo-4-pyridinyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 59445565
butanal;(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 88830845

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S,9S,11S,12S,13R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (1S,2S,8S,9S,11S,12S,13R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 167194100) is (1S,2S,8S,9S,11S,12S,13R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for (1S,2S,8S,9S,11S,12S,13R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (1S,2S,8S,9S,11S,12S,13R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is C=C/C(=C\C=C/C)C1OC2C[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)CO)O1.
What is the InChIKey of (1S,2S,8S,9S,11S,12S,13R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is TVXOAVVLNJQXBW-NERQOTPMSA-N. The full InChI is InChI=1S/C29H36O6/c1-5-7-8-17(6-2)26-34-24-14-21-20-10-9-18-13-19(31)11-12-27(18,3)25(20)22(32)15-28(21,4)29(24,35-26)23(33)16-30/h5-8,11-13,20-22,24-26,30,32H,2,9-10,14-16H2,1,3-4H3/b7-5-,17-8+/t20-,21-,22-,24?,25+,26?,27-,28-,29+/m0/s1.
What are the key properties of (1S,2S,8S,9S,11S,12S,13R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(1S,2S,8S,9S,11S,12S,13R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 480.60 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8S,9S,11S,12S,13R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 167194100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).