15-(3-hydroxypropyl)-15-methoxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7-diol

C25H40O4 — CID 123156655

IUPAC15-(3-hydroxypropyl)-15-methoxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7-diol
SMILESCOC1(CCCO)C2CC2C2C3C4CC4C4(O)CC(O)CCC4(C)C3CCC21C
InChIInChI=1S/C25H40O4/c1-22-8-5-14(27)13-24(22,28)18-11-15(18)20-17(22)6-9-23(2)21(20)16-12-19(16)25(23,29-3)7-4-10-26/h14-21,26-28H,4-13H2,1-3H3
InChIKeyRKTUUPGIWGSFTG-UHFFFAOYSA-N
MW404.59 g/mol
LogP3.37
Rot. Bonds4

About 15-(3-hydroxypropyl)-15-methoxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7-diol

15-(3-hydroxypropyl)-15-methoxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7-diol (PubChem CID 123156655) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 15-(3-hydroxypropyl)-15-methoxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7-diol.

Molecular Properties

Compound Name15-(3-hydroxypropyl)-15-methoxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7-diol
PubChem CID123156655
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name15-(3-hydroxypropyl)-15-methoxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7-diol
SMILESCOC1(CCCO)C2CC2C2C3C4CC4C4(O)CC(O)CCC4(C)C3CCC21C
InChIInChI=1S/C25H40O4/c1-22-8-5-14(27)13-24(22,28)18-11-15(18)20-17(22)6-9-23(2)21(20)16-12-19(16)25(23,29-3)7-4-10-26/h14-21,26-28H,4-13H2,1-3H3
InChIKeyRKTUUPGIWGSFTG-UHFFFAOYSA-N
XLogP3.37
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,5R,7S,10R,14S,15S,19S)-15-(3-hydroxypropyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-triol
CID 158483278
(1R,2R,4R,5R,7S,10R,11S,14S,15S,16S,18S,19S)-15-(hydroxymethyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-triol
CID 71033782
(2R,5R,7S,10R,11S,14S,15S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-15,5'-oxolane]-2',5,7-triol;(2R,5R,7S,10R,11S,14S,15S,19S)-15-(3-hydroxypropyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-triol
CID 158483276
(2R,4R,5R,7S,10R,14S,15S,16S,18S)-10,14-dimethyl-15-(3-trimethylsilyloxypropyl)hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-triol
CID 59475670
(1R,2R,4R,5R,7S,10R,11R,14S,15S,16S,18S,19R)-15-(3-hydroxyprop-1-ynyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-triol
CID 102601303
(5R,7S,10R,14S,15S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-15,2'-oxirane]-5,7-diol
CID 89023592
(1R,2R,2'S,4R,5R,7S,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-15,5'-oxolane]-2',5,7-triol
CID 124582430
ethyl 3-(5,7,15-trihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl)prop-2-ynoate
CID 75303625
(1R,2R,4R,5R,7S,10R,11R,14S,15S,16S,18S,19R)-5,7-dihydroxy-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-15,5'-oxolane]-2'-one
CID 139025212
(1R,2R,4S,5R,7S,10R,11S,14S,16S,18S,19S)-5,7-dihydroxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecan-15-one
CID 99564879
(1R,2R,4R,5R,7S,10R,11S,14S,16S,18S)-5,7-dihydroxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecan-15-one
CID 134832488
CID 70830592
CID 70830592

Frequently Asked Questions

What is the IUPAC name of 15-(3-hydroxypropyl)-15-methoxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7-diol?
The IUPAC name of 15-(3-hydroxypropyl)-15-methoxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7-diol (CID 123156655) is 15-(3-hydroxypropyl)-15-methoxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7-diol.
What is the SMILES notation for 15-(3-hydroxypropyl)-15-methoxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7-diol?
The canonical SMILES for 15-(3-hydroxypropyl)-15-methoxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7-diol is COC1(CCCO)C2CC2C2C3C4CC4C4(O)CC(O)CCC4(C)C3CCC21C.
What is the InChIKey of 15-(3-hydroxypropyl)-15-methoxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7-diol?
The InChIKey is RKTUUPGIWGSFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-22-8-5-14(27)13-24(22,28)18-11-15(18)20-17(22)6-9-23(2)21(20)16-12-19(16)25(23,29-3)7-4-10-26/h14-21,26-28H,4-13H2,1-3H3.
What are the key properties of 15-(3-hydroxypropyl)-15-methoxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7-diol?
15-(3-hydroxypropyl)-15-methoxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7-diol has a molecular weight of 404.59 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(3-hydroxypropyl)-15-methoxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7-diol is sourced from PubChem (CID 123156655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).