(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

C24H38O4 — CID 158483278

IUPAC(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
SMILESC[C@]12CCC3C([C@H]4CC4[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1C1CC1[C@@]2(O)CCCO
InChIInChI=1S/C24H38O4/c1-21-7-4-13(26)12-24(21,28)17-10-14(17)19-16(21)5-8-22(2)20(19)15-11-18(15)23(22,27)6-3-9-25/h13-20,25-28H,3-12H2,1-2H3/t13-,14-,15?,16?,17?,18?,19?,20-,21+,22-,23-,24+/m0/s1
InChIKeyZDMZCRYKODGNBZ-DRPAPSOSSA-N
MW390.56 g/mol
LogP2.72
Rot. Bonds3

About (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

(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 (PubChem CID 158483278) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158483278
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name(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
SMILESC[C@]12CCC3C([C@H]4CC4[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1C1CC1[C@@]2(O)CCCO
InChIInChI=1S/C24H38O4/c1-21-7-4-13(26)12-24(21,28)17-10-14(17)19-16(21)5-8-22(2)20(19)15-11-18(15)23(22,27)6-3-9-25/h13-20,25-28H,3-12H2,1-2H3/t13-,14-,15?,16?,17?,18?,19?,20-,21+,22-,23-,24+/m0/s1
InChIKeyZDMZCRYKODGNBZ-DRPAPSOSSA-N
XLogP2.72
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
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
(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
(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
CID 70830592
CID 70830592
(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
(14S)-5,7-dihydroxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecan-15-one
CID 71120031
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC3C([C@H]4CC4[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1C1CC1[C@@]2(O)CCCO.
What is the InChIKey of (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?
The InChIKey is ZDMZCRYKODGNBZ-DRPAPSOSSA-N. The full InChI is InChI=1S/C24H38O4/c1-21-7-4-13(26)12-24(21,28)17-10-14(17)19-16(21)5-8-22(2)20(19)15-11-18(15)23(22,27)6-3-9-25/h13-20,25-28H,3-12H2,1-2H3/t13-,14-,15?,16?,17?,18?,19?,20-,21+,22-,23-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.56 g/mol, XLogP of 2.72, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158483278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).