(1S,2R,7R,9S,11R,12S,13S,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one

C28H38O6 — CID 162858473

IUPAC(1S,2R,7R,9S,11R,12S,13S,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one
SMILESC[C@@H](C1=C[C@H](O)[C@H]2[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@]12C)[C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1
InChIInChI=1S/C28H38O6/c1-14(19-13-25(3)27(5,34-25)23(31)32-19)17-12-18(29)22-15-11-21-28(33-21)9-6-7-20(30)26(28,4)16(15)8-10-24(17,22)2/h6-7,12,14-16,18-19,21-23,29,31H,8-11,13H2,1-5H3/t14-,15+,16-,18-,19+,21-,22+,23+,24+,25-,26-,27+,28-/m0/s1
InChIKeyYSQAQXCFSXPGGZ-IHRUZMLMSA-N
MW470.61 g/mol
LogP3.30
Rot. Bonds2

About (1S,2R,7R,9S,11R,12S,13S,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one

(1S,2R,7R,9S,11R,12S,13S,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one (PubChem CID 162858473) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is (1S,2R,7R,9S,11R,12S,13S,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one.

Molecular Properties

Compound Name(1S,2R,7R,9S,11R,12S,13S,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one
PubChem CID162858473
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Name(1S,2R,7R,9S,11R,12S,13S,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one
SMILESC[C@@H](C1=C[C@H](O)[C@H]2[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@]12C)[C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1
InChIInChI=1S/C28H38O6/c1-14(19-13-25(3)27(5,34-25)23(31)32-19)17-12-18(29)22-15-11-21-28(33-21)9-6-7-20(30)26(28,4)16(15)8-10-24(17,22)2/h6-7,12,14-16,18-19,21-23,29,31H,8-11,13H2,1-5H3/t14-,15+,16-,18-,19+,21-,22+,23+,24+,25-,26-,27+,28-/m0/s1
InChIKeyYSQAQXCFSXPGGZ-IHRUZMLMSA-N
XLogP3.30
TPSA91.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,7R,9S,11R,12S,13S,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one with MolForge

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Related Compounds

(2R,7S,9R)-15-[(1R)-1-[(1S,2R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one
CID 90662008
(1R,2R,7R,9S,11R,18R)-18-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one
CID 162853672
(1S,2R,7R,9S,11R)-2-methyl-15-[(1S)-1-[(2R,4R,5S,6S)-4,5,6-trihydroxy-4,5-dimethyloxan-2-yl]ethyl]-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one
CID 162966529
(1S,2S,4S,5R,10R,11R,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 163008810
(1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(1S,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 101306790
[(1S,2R,4R,6S)-1,6-dimethyl-4-[(1S)-1-[(1S,2R,7R,9S,11R)-2-methyl-3-oxo-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-15-yl]ethyl]-3,7-dioxabicyclo[4.1.0]heptan-2-yl] acetate
CID 102006518
5-chloro-6,14,17-trihydroxy-17-[1-(2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-10,13-dimethyl-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-one
CID 72763764
(1R,2S,4S,5R,10R,11S)-5-hydroxy-16-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-7,14(19),15,17-tetraen-9-one
CID 162986566
(1S,2R,4R,5R,10R,11R)-5-hydroxy-15-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-7,14(19),15,17-tetraen-9-one
CID 162972585
[15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate
CID 85136124
(1S,2R,7R,9S,11R)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one
CID 102006519
[15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-15-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate
CID 163028823

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,9S,11R,12S,13S,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one?
The IUPAC name of (1S,2R,7R,9S,11R,12S,13S,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one (CID 162858473) is (1S,2R,7R,9S,11R,12S,13S,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one.
What is the SMILES notation for (1S,2R,7R,9S,11R,12S,13S,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one?
The canonical SMILES for (1S,2R,7R,9S,11R,12S,13S,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one is C[C@@H](C1=C[C@H](O)[C@H]2[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@]12C)[C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1.
What is the InChIKey of (1S,2R,7R,9S,11R,12S,13S,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one?
The InChIKey is YSQAQXCFSXPGGZ-IHRUZMLMSA-N. The full InChI is InChI=1S/C28H38O6/c1-14(19-13-25(3)27(5,34-25)23(31)32-19)17-12-18(29)22-15-11-21-28(33-21)9-6-7-20(30)26(28,4)16(15)8-10-24(17,22)2/h6-7,12,14-16,18-19,21-23,29,31H,8-11,13H2,1-5H3/t14-,15+,16-,18-,19+,21-,22+,23+,24+,25-,26-,27+,28-/m0/s1.
What are the key properties of (1S,2R,7R,9S,11R,12S,13S,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one?
(1S,2R,7R,9S,11R,12S,13S,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one has a molecular weight of 470.61 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R,9S,11R,12S,13S,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one is sourced from PubChem (CID 162858473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).