2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)propan-1-ol

C25H44O — CID 155752619

IUPAC2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)propan-1-ol
SMILESCCCC1CCC2C(CCC3C2CCC2(C)C(C(C)CO)CCCC32)C1
InChIInChI=1S/C25H44O/c1-4-6-18-9-11-20-19(15-18)10-12-22-21(20)13-14-25(3)23(17(2)16-26)7-5-8-24(22)25/h17-24,26H,4-16H2,1-3H3
InChIKeyKOTHXGFNXOSUEA-UHFFFAOYSA-N
MW360.63 g/mol
LogP6.69
Rot. Bonds4

About 2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)propan-1-ol

2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)propan-1-ol (PubChem CID 155752619) has the molecular formula C25H44O and a molecular weight of 360.63 g/mol. Its IUPAC name is 2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)propan-1-ol.

Molecular Properties

Compound Name2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)propan-1-ol
PubChem CID155752619
Molecular FormulaC25H44O
Molecular Weight360.63 g/mol
Exact Mass360.34
IUPAC Name2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)propan-1-ol
SMILESCCCC1CCC2C(CCC3C2CCC2(C)C(C(C)CO)CCCC32)C1
InChIInChI=1S/C25H44O/c1-4-6-18-9-11-20-19(15-18)10-12-22-21(20)13-14-25(3)23(17(2)16-26)7-5-8-24(22)25/h17-24,26H,4-16H2,1-3H3
InChIKeyKOTHXGFNXOSUEA-UHFFFAOYSA-N
XLogP6.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.63
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)propan-1-ol with MolForge

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Related Compounds

2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)-N-[(Z)-butan-2-ylideneamino]-N-(methylideneamino)propan-1-amine;methanol
CID 155752544
1-(8-ethyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanamine
CID 155752709
1-(6-ethyl-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl)ethanol
CID 155751356
5-methyl-1-[(2R)-2-[(3S,5R,8R,10S,13S,17R)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]tetrazole
CID 174138265
1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol
CID 163383696
2-[(3S,5R,8R,10S)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanol
CID 171643159
1-(5,17-dimethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl)ethanol;ethane
CID 155751474
12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-one
CID 155752461
(3R,5S,9R,13S,14S)-3-(ethoxymethyl)-17-(1-hydroxypropan-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163521426
methyl (4R)-4-[(3S,5S,10S,13R,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 118133611
1-[(2S)-2-[(3S,8R,10S,13S,17R)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]-5-methyltetrazole
CID 174138295
N-[(8-butyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]-4-fluorobenzamide
CID 155752683

Frequently Asked Questions

What is the IUPAC name of 2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)propan-1-ol?
The IUPAC name of 2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)propan-1-ol (CID 155752619) is 2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)propan-1-ol.
What is the SMILES notation for 2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)propan-1-ol?
The canonical SMILES for 2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)propan-1-ol is CCCC1CCC2C(CCC3C2CCC2(C)C(C(C)CO)CCCC32)C1.
What is the InChIKey of 2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)propan-1-ol?
The InChIKey is KOTHXGFNXOSUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O/c1-4-6-18-9-11-20-19(15-18)10-12-22-21(20)13-14-25(3)23(17(2)16-26)7-5-8-24(22)25/h17-24,26H,4-16H2,1-3H3.
What are the key properties of 2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)propan-1-ol?
2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)propan-1-ol has a molecular weight of 360.63 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)propan-1-ol is sourced from PubChem (CID 155752619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).