(1S,2R,3R,5S,7R,9S,12S,13S,17S)-2-hydroxy-17-methyl-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadecane-6,16-dione

C18H22O5 — CID 10403586

IUPAC(1S,2R,3R,5S,7R,9S,12S,13S,17S)-2-hydroxy-17-methyl-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadecane-6,16-dione
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4C(=O)[C@H]4O[C@H]4[C@]35O)[C@@H]1CCC2=O
InChIInChI=1S/C18H22O5/c1-16-6-5-10-8(9(16)2-3-11(16)19)4-7-17-14(23-17)12(20)13-15(22-13)18(10,17)21/h8-10,13-15,21H,2-7H2,1H3/t8-,9-,10-,13+,14-,15+,16-,17-,18+/m0/s1
InChIKeyWRJUMUPFNVUKPZ-JHAKWAGASA-N
MW318.37 g/mol
LogP1.01
Rot. Bonds

About (1S,2R,3R,5S,7R,9S,12S,13S,17S)-2-hydroxy-17-methyl-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadecane-6,16-dione

(1S,2R,3R,5S,7R,9S,12S,13S,17S)-2-hydroxy-17-methyl-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadecane-6,16-dione (PubChem CID 10403586) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is (1S,2R,3R,5S,7R,9S,12S,13S,17S)-2-hydroxy-17-methyl-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadecane-6,16-dione.

Molecular Properties

Compound Name(1S,2R,3R,5S,7R,9S,12S,13S,17S)-2-hydroxy-17-methyl-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadecane-6,16-dione
PubChem CID10403586
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name(1S,2R,3R,5S,7R,9S,12S,13S,17S)-2-hydroxy-17-methyl-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadecane-6,16-dione
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4C(=O)[C@H]4O[C@H]4[C@]35O)[C@@H]1CCC2=O
InChIInChI=1S/C18H22O5/c1-16-6-5-10-8(9(16)2-3-11(16)19)4-7-17-14(23-17)12(20)13-15(22-13)18(10,17)21/h8-10,13-15,21H,2-7H2,1H3/t8-,9-,10-,13+,14-,15+,16-,17-,18+/m0/s1
InChIKeyWRJUMUPFNVUKPZ-JHAKWAGASA-N
XLogP1.01
TPSA79.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,5S,7R,9S,12S,13S,17S)-2-hydroxy-17-methyl-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadecane-6,16-dione with MolForge

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Related Compounds

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1,1-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthren-17-one
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(1R,2S,5S,7R,8S,11S,12R,16R)-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one
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CID 58356492
CID 58356492
(5R,8R,9S,10R,13S,14S)-5-hydroxy-13-methyl-10-prop-1-ynyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 67924819
(3R,4R,5S,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 102402829
(3R,4R,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
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(8S,9R,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthrene-1,17-dione
CID 70591357
(3R,5S,8S,9R,10R,13R,14R)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
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(5R,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22296021

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5S,7R,9S,12S,13S,17S)-2-hydroxy-17-methyl-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadecane-6,16-dione?
The IUPAC name of (1S,2R,3R,5S,7R,9S,12S,13S,17S)-2-hydroxy-17-methyl-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadecane-6,16-dione (CID 10403586) is (1S,2R,3R,5S,7R,9S,12S,13S,17S)-2-hydroxy-17-methyl-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadecane-6,16-dione.
What is the SMILES notation for (1S,2R,3R,5S,7R,9S,12S,13S,17S)-2-hydroxy-17-methyl-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadecane-6,16-dione?
The canonical SMILES for (1S,2R,3R,5S,7R,9S,12S,13S,17S)-2-hydroxy-17-methyl-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadecane-6,16-dione is C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4C(=O)[C@H]4O[C@H]4[C@]35O)[C@@H]1CCC2=O.
What is the InChIKey of (1S,2R,3R,5S,7R,9S,12S,13S,17S)-2-hydroxy-17-methyl-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadecane-6,16-dione?
The InChIKey is WRJUMUPFNVUKPZ-JHAKWAGASA-N. The full InChI is InChI=1S/C18H22O5/c1-16-6-5-10-8(9(16)2-3-11(16)19)4-7-17-14(23-17)12(20)13-15(22-13)18(10,17)21/h8-10,13-15,21H,2-7H2,1H3/t8-,9-,10-,13+,14-,15+,16-,17-,18+/m0/s1.
What are the key properties of (1S,2R,3R,5S,7R,9S,12S,13S,17S)-2-hydroxy-17-methyl-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadecane-6,16-dione?
(1S,2R,3R,5S,7R,9S,12S,13S,17S)-2-hydroxy-17-methyl-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadecane-6,16-dione has a molecular weight of 318.37 g/mol, XLogP of 1.01, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5S,7R,9S,12S,13S,17S)-2-hydroxy-17-methyl-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadecane-6,16-dione is sourced from PubChem (CID 10403586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).