7-(4-hydroxy-6-methylheptan-2-yl)-4a,6a-dimethyl-1,2,3,4,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysene-2,12-diol

C28H48O3 — CID 162821380

IUPAC7-(4-hydroxy-6-methylheptan-2-yl)-4a,6a-dimethyl-1,2,3,4,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysene-2,12-diol
SMILESCC(C)CC(O)CC(C)C1CCCC2C3CC(O)C4CC(O)CCC4(C)C3=CCC12C
InChIInChI=1S/C28H48O3/c1-17(2)13-20(30)14-18(3)22-7-6-8-23-21-16-26(31)25-15-19(29)9-11-28(25,5)24(21)10-12-27(22,23)4/h10,17-23,25-26,29-31H,6-9,11-16H2,1-5H3
InChIKeyNCBNYFAKBWFMMC-UHFFFAOYSA-N
MW432.69 g/mol
LogP5.72
Rot. Bonds5

About 7-(4-hydroxy-6-methylheptan-2-yl)-4a,6a-dimethyl-1,2,3,4,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysene-2,12-diol

7-(4-hydroxy-6-methylheptan-2-yl)-4a,6a-dimethyl-1,2,3,4,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysene-2,12-diol (PubChem CID 162821380) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is 7-(4-hydroxy-6-methylheptan-2-yl)-4a,6a-dimethyl-1,2,3,4,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysene-2,12-diol.

Molecular Properties

Compound Name7-(4-hydroxy-6-methylheptan-2-yl)-4a,6a-dimethyl-1,2,3,4,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysene-2,12-diol
PubChem CID162821380
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Name7-(4-hydroxy-6-methylheptan-2-yl)-4a,6a-dimethyl-1,2,3,4,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysene-2,12-diol
SMILESCC(C)CC(O)CC(C)C1CCCC2C3CC(O)C4CC(O)CCC4(C)C3=CCC12C
InChIInChI=1S/C28H48O3/c1-17(2)13-20(30)14-18(3)22-7-6-8-23-21-16-26(31)25-15-19(29)9-11-28(25,5)24(21)10-12-27(22,23)4/h10,17-23,25-26,29-31H,6-9,11-16H2,1-5H3
InChIKeyNCBNYFAKBWFMMC-UHFFFAOYSA-N
XLogP5.72
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

17-(4-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 71437490
2-[(3S,5S,6S,10S,13S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-6-methylheptan-4-one
CID 23426665
(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[2-(3-methylbutyl)-1,3-dithian-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 71723481
[(3S,6S,10S,13R)-6-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-4-oxoheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 25033274
methyl (4R)-4-[(3R,5R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 118085170
methyl (4S)-4-[(3R,5R,8R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124898971
(2S,5S)-2-[(3S,5S,6S,8S,10S,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-ethyl-2-hydroxy-6-methylheptan-4-one
CID 14077801
(3S,5S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171118637
sodium (3S,5S,6S,8S,10S,13R,14S,17R)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2R)-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-sulfonate
CID 101023191
[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-3-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-2-methyloxan-3-yl] hydrogen sulfate
CID 162994529
10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 167490752
(3S,5S)-17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6428657

Frequently Asked Questions

What is the IUPAC name of 7-(4-hydroxy-6-methylheptan-2-yl)-4a,6a-dimethyl-1,2,3,4,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysene-2,12-diol?
The IUPAC name of 7-(4-hydroxy-6-methylheptan-2-yl)-4a,6a-dimethyl-1,2,3,4,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysene-2,12-diol (CID 162821380) is 7-(4-hydroxy-6-methylheptan-2-yl)-4a,6a-dimethyl-1,2,3,4,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysene-2,12-diol.
What is the SMILES notation for 7-(4-hydroxy-6-methylheptan-2-yl)-4a,6a-dimethyl-1,2,3,4,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysene-2,12-diol?
The canonical SMILES for 7-(4-hydroxy-6-methylheptan-2-yl)-4a,6a-dimethyl-1,2,3,4,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysene-2,12-diol is CC(C)CC(O)CC(C)C1CCCC2C3CC(O)C4CC(O)CCC4(C)C3=CCC12C.
What is the InChIKey of 7-(4-hydroxy-6-methylheptan-2-yl)-4a,6a-dimethyl-1,2,3,4,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysene-2,12-diol?
The InChIKey is NCBNYFAKBWFMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O3/c1-17(2)13-20(30)14-18(3)22-7-6-8-23-21-16-26(31)25-15-19(29)9-11-28(25,5)24(21)10-12-27(22,23)4/h10,17-23,25-26,29-31H,6-9,11-16H2,1-5H3.
What are the key properties of 7-(4-hydroxy-6-methylheptan-2-yl)-4a,6a-dimethyl-1,2,3,4,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysene-2,12-diol?
7-(4-hydroxy-6-methylheptan-2-yl)-4a,6a-dimethyl-1,2,3,4,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysene-2,12-diol has a molecular weight of 432.69 g/mol, XLogP of 5.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hydroxy-6-methylheptan-2-yl)-4a,6a-dimethyl-1,2,3,4,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysene-2,12-diol is sourced from PubChem (CID 162821380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).