15-[(2R)-5-(dimethylamino)pentan-2-yl]-2,7,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol;ethane;methane;methanol

C32H63NO3 — CID 144551580

IUPAC15-[(2R)-5-(dimethylamino)pentan-2-yl]-2,7,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol;ethane;methane;methanol
SMILESC.CC.CC(CCCN(C)C)C1C(O)CC2C3CCC4C(C)C(O)CCC45C(C)C35CCC21C.CO
InChIInChI=1S/C28H49NO2.C2H6.CH4O.CH4/c1-17(8-7-15-29(5)6)25-24(31)16-22-21-10-9-20-18(2)23(30)11-12-27(20)19(3)28(21,27)14-13-26(22,25)4;2*1-2;/h17-25,30-31H,7-16H2,1-6H3;1-2H3;2H,1H3;1H4
InChIKeyOZPPGJWEDYMQGI-UHFFFAOYSA-N
MW509.86 g/mol
LogP6.47
Rot. Bonds5

About 15-[(2R)-5-(dimethylamino)pentan-2-yl]-2,7,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol;ethane;methane;methanol

15-[(2R)-5-(dimethylamino)pentan-2-yl]-2,7,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol;ethane;methane;methanol (PubChem CID 144551580) has the molecular formula C32H63NO3 and a molecular weight of 509.86 g/mol. Its IUPAC name is 15-[(2R)-5-(dimethylamino)pentan-2-yl]-2,7,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol;ethane;methane;methanol.

Molecular Properties

Compound Name15-[(2R)-5-(dimethylamino)pentan-2-yl]-2,7,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol;ethane;methane;methanol
PubChem CID144551580
Molecular FormulaC32H63NO3
Molecular Weight509.86 g/mol
Exact Mass509.48
IUPAC Name15-[(2R)-5-(dimethylamino)pentan-2-yl]-2,7,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol;ethane;methane;methanol
SMILESC.CC.CC(CCCN(C)C)C1C(O)CC2C3CCC4C(C)C(O)CCC45C(C)C35CCC21C.CO
InChIInChI=1S/C28H49NO2.C2H6.CH4O.CH4/c1-17(8-7-15-29(5)6)25-24(31)16-22-21-10-9-20-18(2)23(30)11-12-27(20)19(3)28(21,27)14-13-26(22,25)4;2*1-2;/h17-25,30-31H,7-16H2,1-6H3;1-2H3;2H,1H3;1H4
InChIKeyOZPPGJWEDYMQGI-UHFFFAOYSA-N
XLogP6.47
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.86
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 15-[(2R)-5-(dimethylamino)pentan-2-yl]-2,7,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol;ethane;methane;methanol with MolForge

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Related Compounds

6-ethyl-17-(5-hydroxypentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triol
CID 76800174
(3S,8S,9S,10R,13S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 129224121
(3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 57274845
(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2S,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 169437905
(8S,9S,10R,13S,14S,16S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol
CID 70149080
(3S,5S,10S,13R,14R,17R)-17-[(2R)-5-(dimethylamino)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 45269391
[(3S)-6-[(1R,2S,6S,11S,14R,15R,16S)-6,14-dihydroxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylhexan-3-yl] carbamate
CID 144551271
(3S,4S,5S,7R,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 11625855
(8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-one
CID 20739570
(8R,9R,10R,13S,14S)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70359451
(4R)-4-[(3R,5S,7R,8R,9S,10S,13S,14S,16S,17R)-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 10873253
(4R)-4-[(3R,5S,7R,8R,9S,10S,13S,14S,16R,17R)-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5283886

Frequently Asked Questions

What is the IUPAC name of 15-[(2R)-5-(dimethylamino)pentan-2-yl]-2,7,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol;ethane;methane;methanol?
The IUPAC name of 15-[(2R)-5-(dimethylamino)pentan-2-yl]-2,7,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol;ethane;methane;methanol (CID 144551580) is 15-[(2R)-5-(dimethylamino)pentan-2-yl]-2,7,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol;ethane;methane;methanol.
What is the SMILES notation for 15-[(2R)-5-(dimethylamino)pentan-2-yl]-2,7,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol;ethane;methane;methanol?
The canonical SMILES for 15-[(2R)-5-(dimethylamino)pentan-2-yl]-2,7,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol;ethane;methane;methanol is C.CC.CC(CCCN(C)C)C1C(O)CC2C3CCC4C(C)C(O)CCC45C(C)C35CCC21C.CO.
What is the InChIKey of 15-[(2R)-5-(dimethylamino)pentan-2-yl]-2,7,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol;ethane;methane;methanol?
The InChIKey is OZPPGJWEDYMQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49NO2.C2H6.CH4O.CH4/c1-17(8-7-15-29(5)6)25-24(31)16-22-21-10-9-20-18(2)23(30)11-12-27(20)19(3)28(21,27)14-13-26(22,25)4;2*1-2;/h17-25,30-31H,7-16H2,1-6H3;1-2H3;2H,1H3;1H4.
What are the key properties of 15-[(2R)-5-(dimethylamino)pentan-2-yl]-2,7,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol;ethane;methane;methanol?
15-[(2R)-5-(dimethylamino)pentan-2-yl]-2,7,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol;ethane;methane;methanol has a molecular weight of 509.86 g/mol, XLogP of 6.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[(2R)-5-(dimethylamino)pentan-2-yl]-2,7,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol;ethane;methane;methanol is sourced from PubChem (CID 144551580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).