(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

C28H34O6 — CID 162972585

IUPAC(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
SMILESC[C@@H](c1cccc2c1CC[C@@H]1[C@@H]2[C@H]2O[C@H]2[C@@]2(O)CC=CC(=O)[C@]12C)[C@@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1
InChIInChI=1S/C28H34O6/c1-14(19-13-25(2)27(4,34-25)24(30)32-19)15-7-5-8-17-16(15)10-11-18-21(17)22-23(33-22)28(31)12-6-9-20(29)26(18,28)3/h5-9,14,18-19,21-24,30-31H,10-13H2,1-4H3/t14-,18+,19-,21+,22+,23+,24+,25-,26-,27+,28-/m0/s1
InChIKeyDGPTUTXJYDVFGZ-AKYNXHBASA-N
MW466.57 g/mol
LogP3.14
Rot. Bonds2

About (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

(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 (PubChem CID 162972585) has the molecular formula C28H34O6 and a molecular weight of 466.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162972585
Molecular FormulaC28H34O6
Molecular Weight466.57 g/mol
Exact Mass466.24
IUPAC Name(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
SMILESC[C@@H](c1cccc2c1CC[C@@H]1[C@@H]2[C@H]2O[C@H]2[C@@]2(O)CC=CC(=O)[C@]12C)[C@@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1
InChIInChI=1S/C28H34O6/c1-14(19-13-25(2)27(4,34-25)24(30)32-19)15-7-5-8-17-16(15)10-11-18-21(17)22-23(33-22)28(31)12-6-9-20(29)26(18,28)3/h5-9,14,18-19,21-24,30-31H,10-13H2,1-4H3/t14-,18+,19-,21+,22+,23+,24+,25-,26-,27+,28-/m0/s1
InChIKeyDGPTUTXJYDVFGZ-AKYNXHBASA-N
XLogP3.14
TPSA91.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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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
(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
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[(2S,3R,5S)-2-[(1R,2S,4S,5R,10R,11S)-5-hydroxy-10-methyl-9-oxo-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-7,14(19),15,17-tetraen-16-yl]-5-methyl-6-oxoheptan-3-yl] formate
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(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
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
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(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
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[(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
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(1S,2S,4S,5R,10R,11S,14R,15R,18S)-15-[(1S)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-ene-9,13-dione
CID 91809632

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](c1cccc2c1CC[C@@H]1[C@@H]2[C@H]2O[C@H]2[C@@]2(O)CC=CC(=O)[C@]12C)[C@@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1.
What is the InChIKey of (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?
The InChIKey is DGPTUTXJYDVFGZ-AKYNXHBASA-N. The full InChI is InChI=1S/C28H34O6/c1-14(19-13-25(2)27(4,34-25)24(30)32-19)15-7-5-8-17-16(15)10-11-18-21(17)22-23(33-22)28(31)12-6-9-20(29)26(18,28)3/h5-9,14,18-19,21-24,30-31H,10-13H2,1-4H3/t14-,18+,19-,21+,22+,23+,24+,25-,26-,27+,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 466.57 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162972585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).