(1S,4S,9R,12S,13R,16R,17R)-9,17-dihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one

C20H28O5 — CID 11501148

IUPAC(1S,4S,9R,12S,13R,16R,17R)-9,17-dihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one
SMILESC[C@@]12CC[C@@]3(O)OC(=O)C=C3[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3
InChIInChI=1S/C20H28O5/c1-17-6-7-20(24)14(8-16(22)25-20)13(17)4-5-18-9-12(2-3-15(17)18)19(23,10-18)11-21/h8,12-13,15,21,23-24H,2-7,9-11H2,1H3/t12-,13-,15+,17-,18+,19+,20-/m1/s1
InChIKeyRMWYNGTXQIWPHK-BIVJBNGQSA-N
MW348.44 g/mol
LogP1.90
Rot. Bonds1

About (1S,4S,9R,12S,13R,16R,17R)-9,17-dihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one

(1S,4S,9R,12S,13R,16R,17R)-9,17-dihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one (PubChem CID 11501148) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (1S,4S,9R,12S,13R,16R,17R)-9,17-dihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one.

Molecular Properties

Compound Name(1S,4S,9R,12S,13R,16R,17R)-9,17-dihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one
PubChem CID11501148
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(1S,4S,9R,12S,13R,16R,17R)-9,17-dihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one
SMILESC[C@@]12CC[C@@]3(O)OC(=O)C=C3[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3
InChIInChI=1S/C20H28O5/c1-17-6-7-20(24)14(8-16(22)25-20)13(17)4-5-18-9-12(2-3-15(17)18)19(23,10-18)11-21/h8,12-13,15,21,23-24H,2-7,9-11H2,1H3/t12-,13-,15+,17-,18+,19+,20-/m1/s1
InChIKeyRMWYNGTXQIWPHK-BIVJBNGQSA-N
XLogP1.90
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,4S,9R,12S,13R,16R,17R)-9,17-dihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one with MolForge

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Related Compounds

(1S,4S,9R,12S,13R,16R,17R)-17-hydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one
CID 11595156
(1R,4R,9R,10S,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 91884940
14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 3625680
methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-5-ene-6-carboxylate
CID 72679251
[(1S,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-17-yl]methyl acetate
CID 102599769
(4R,9R,10R,14S)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 5318783
(1R,4R,6S,9S,10S,13S,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 162957274
(1S,4S,6R,9S,10R,13R,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 26196128
(1R,4R,9R,10S,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 69166455
(1S,4S,5S,9R,10R,13S,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827401
(1S,4S,5S,9R,10R,13S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827400
(1S,4R,5S,9R,10R,13S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827398

Frequently Asked Questions

What is the IUPAC name of (1S,4S,9R,12S,13R,16R,17R)-9,17-dihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one?
The IUPAC name of (1S,4S,9R,12S,13R,16R,17R)-9,17-dihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one (CID 11501148) is (1S,4S,9R,12S,13R,16R,17R)-9,17-dihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one.
What is the SMILES notation for (1S,4S,9R,12S,13R,16R,17R)-9,17-dihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one?
The canonical SMILES for (1S,4S,9R,12S,13R,16R,17R)-9,17-dihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one is C[C@@]12CC[C@@]3(O)OC(=O)C=C3[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3.
What is the InChIKey of (1S,4S,9R,12S,13R,16R,17R)-9,17-dihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one?
The InChIKey is RMWYNGTXQIWPHK-BIVJBNGQSA-N. The full InChI is InChI=1S/C20H28O5/c1-17-6-7-20(24)14(8-16(22)25-20)13(17)4-5-18-9-12(2-3-15(17)18)19(23,10-18)11-21/h8,12-13,15,21,23-24H,2-7,9-11H2,1H3/t12-,13-,15+,17-,18+,19+,20-/m1/s1.
What are the key properties of (1S,4S,9R,12S,13R,16R,17R)-9,17-dihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one?
(1S,4S,9R,12S,13R,16R,17R)-9,17-dihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one has a molecular weight of 348.44 g/mol, XLogP of 1.90, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,9R,12S,13R,16R,17R)-9,17-dihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one is sourced from PubChem (CID 11501148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).