(1R,2R,3S,6S,7R,8S,11S,12R,15S,17S)-7-(3-hydroxypropyl)-8,12-dimethylpentacyclo[9.8.0.02,8.03,6.012,17]nonadecane-7,15,17-triol

C24H40O4 — CID 70375488

IUPAC(1R,2R,3S,6S,7R,8S,11S,12R,15S,17S)-7-(3-hydroxypropyl)-8,12-dimethylpentacyclo[9.8.0.02,8.03,6.012,17]nonadecane-7,15,17-triol
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1[C@@H]1CC[C@@H]1[C@]2(O)CCCO
InChIInChI=1S/C24H40O4/c1-21-10-6-15(26)14-23(21,27)12-7-17-18(21)8-11-22(2)20(17)16-4-5-19(16)24(22,28)9-3-13-25/h15-20,25-28H,3-14H2,1-2H3/t15-,16+,17+,18-,19-,20-,21+,22-,23-,24+/m0/s1
InChIKeyOLTSUEBMKFTMKO-TXSGXSERSA-N
MW392.58 g/mol
LogP3.25
Rot. Bonds3

About (1R,2R,3S,6S,7R,8S,11S,12R,15S,17S)-7-(3-hydroxypropyl)-8,12-dimethylpentacyclo[9.8.0.02,8.03,6.012,17]nonadecane-7,15,17-triol

(1R,2R,3S,6S,7R,8S,11S,12R,15S,17S)-7-(3-hydroxypropyl)-8,12-dimethylpentacyclo[9.8.0.02,8.03,6.012,17]nonadecane-7,15,17-triol (PubChem CID 70375488) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is (1R,2R,3S,6S,7R,8S,11S,12R,15S,17S)-7-(3-hydroxypropyl)-8,12-dimethylpentacyclo[9.8.0.02,8.03,6.012,17]nonadecane-7,15,17-triol.

Molecular Properties

Compound Name(1R,2R,3S,6S,7R,8S,11S,12R,15S,17S)-7-(3-hydroxypropyl)-8,12-dimethylpentacyclo[9.8.0.02,8.03,6.012,17]nonadecane-7,15,17-triol
PubChem CID70375488
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name(1R,2R,3S,6S,7R,8S,11S,12R,15S,17S)-7-(3-hydroxypropyl)-8,12-dimethylpentacyclo[9.8.0.02,8.03,6.012,17]nonadecane-7,15,17-triol
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1[C@@H]1CC[C@@H]1[C@]2(O)CCCO
InChIInChI=1S/C24H40O4/c1-21-10-6-15(26)14-23(21,27)12-7-17-18(21)8-11-22(2)20(17)16-4-5-19(16)24(22,28)9-3-13-25/h15-20,25-28H,3-14H2,1-2H3/t15-,16+,17+,18-,19-,20-,21+,22-,23-,24+/m0/s1
InChIKeyOLTSUEBMKFTMKO-TXSGXSERSA-N
XLogP3.25
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3S,6S,7R,8S,11S,12R,15S,17S)-7-(3-hydroxypropyl)-8,12-dimethylpentacyclo[9.8.0.02,8.03,6.012,17]nonadecane-7,15,17-triol with MolForge

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Related Compounds

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CID 57056342
(3S,5R,10R,13S,17S)-10,13,17-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,17-triol
CID 171976768
(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
(8R,9R,10R,13S,14R)-15,16-diethyl-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,17-triol
CID 57010963
(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 129270470
(3S,5R,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 12020354
(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
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
(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
(3R,5R,8S,9R,10R,11R,13S,14R,17R)-17-[(1S)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
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(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
(3S,8R,9S,10R,13S,14S,17R)-17-(3-hydroxypropyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 95560723

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6S,7R,8S,11S,12R,15S,17S)-7-(3-hydroxypropyl)-8,12-dimethylpentacyclo[9.8.0.02,8.03,6.012,17]nonadecane-7,15,17-triol?
The IUPAC name of (1R,2R,3S,6S,7R,8S,11S,12R,15S,17S)-7-(3-hydroxypropyl)-8,12-dimethylpentacyclo[9.8.0.02,8.03,6.012,17]nonadecane-7,15,17-triol (CID 70375488) is (1R,2R,3S,6S,7R,8S,11S,12R,15S,17S)-7-(3-hydroxypropyl)-8,12-dimethylpentacyclo[9.8.0.02,8.03,6.012,17]nonadecane-7,15,17-triol.
What is the SMILES notation for (1R,2R,3S,6S,7R,8S,11S,12R,15S,17S)-7-(3-hydroxypropyl)-8,12-dimethylpentacyclo[9.8.0.02,8.03,6.012,17]nonadecane-7,15,17-triol?
The canonical SMILES for (1R,2R,3S,6S,7R,8S,11S,12R,15S,17S)-7-(3-hydroxypropyl)-8,12-dimethylpentacyclo[9.8.0.02,8.03,6.012,17]nonadecane-7,15,17-triol is C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1[C@@H]1CC[C@@H]1[C@]2(O)CCCO.
What is the InChIKey of (1R,2R,3S,6S,7R,8S,11S,12R,15S,17S)-7-(3-hydroxypropyl)-8,12-dimethylpentacyclo[9.8.0.02,8.03,6.012,17]nonadecane-7,15,17-triol?
The InChIKey is OLTSUEBMKFTMKO-TXSGXSERSA-N. The full InChI is InChI=1S/C24H40O4/c1-21-10-6-15(26)14-23(21,27)12-7-17-18(21)8-11-22(2)20(17)16-4-5-19(16)24(22,28)9-3-13-25/h15-20,25-28H,3-14H2,1-2H3/t15-,16+,17+,18-,19-,20-,21+,22-,23-,24+/m0/s1.
What are the key properties of (1R,2R,3S,6S,7R,8S,11S,12R,15S,17S)-7-(3-hydroxypropyl)-8,12-dimethylpentacyclo[9.8.0.02,8.03,6.012,17]nonadecane-7,15,17-triol?
(1R,2R,3S,6S,7R,8S,11S,12R,15S,17S)-7-(3-hydroxypropyl)-8,12-dimethylpentacyclo[9.8.0.02,8.03,6.012,17]nonadecane-7,15,17-triol has a molecular weight of 392.58 g/mol, XLogP of 3.25, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6S,7R,8S,11S,12R,15S,17S)-7-(3-hydroxypropyl)-8,12-dimethylpentacyclo[9.8.0.02,8.03,6.012,17]nonadecane-7,15,17-triol is sourced from PubChem (CID 70375488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).