4-[3a,6,7-trimethyl-3-(6-methylhept-5-en-2-yl)-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-ol

C28H48O — CID 163217249

IUPAC4-[3a,6,7-trimethyl-3-(6-methylhept-5-en-2-yl)-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-ol
SMILESCC(C)=CCCC(C)C1CCC2C3=C(CCC21C)C(C)(CCC(C)O)C(C)CC3
InChIInChI=1S/C28H48O/c1-19(2)9-8-10-20(3)24-13-14-25-23-12-11-21(4)27(6,17-15-22(5)29)26(23)16-18-28(24,25)7/h9,20-22,24-25,29H,8,10-18H2,1-7H3
InChIKeyQDSXWZULLWLZJA-UHFFFAOYSA-N
MW400.69 g/mol
LogP8.09
Rot. Bonds7

About 4-[3a,6,7-trimethyl-3-(6-methylhept-5-en-2-yl)-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-ol

4-[3a,6,7-trimethyl-3-(6-methylhept-5-en-2-yl)-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-ol (PubChem CID 163217249) has the molecular formula C28H48O and a molecular weight of 400.69 g/mol. Its IUPAC name is 4-[3a,6,7-trimethyl-3-(6-methylhept-5-en-2-yl)-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-ol.

Molecular Properties

Compound Name4-[3a,6,7-trimethyl-3-(6-methylhept-5-en-2-yl)-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-ol
PubChem CID163217249
Molecular FormulaC28H48O
Molecular Weight400.69 g/mol
Exact Mass400.37
IUPAC Name4-[3a,6,7-trimethyl-3-(6-methylhept-5-en-2-yl)-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-ol
SMILESCC(C)=CCCC(C)C1CCC2C3=C(CCC21C)C(C)(CCC(C)O)C(C)CC3
InChIInChI=1S/C28H48O/c1-19(2)9-8-10-20(3)24-13-14-25-23-12-11-21(4)27(6,17-15-22(5)29)26(23)16-18-28(24,25)7/h9,20-22,24-25,29H,8,10-18H2,1-7H3
InChIKeyQDSXWZULLWLZJA-UHFFFAOYSA-N
XLogP8.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[3a,6,7-trimethyl-3-(6-methylhept-5-en-2-yl)-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-ol with MolForge

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Related Compounds

4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 534942
(10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 90886891
(10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-4-(2-methylpropyl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54142025
(10S,13R,14R,17R)-4,4-diethyl-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 54450192
(3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid
CID 22298938
3-hydroxy-4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
CID 74427964
(3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
CID 57339293
[(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 165354405
(3S,5S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 69036264
(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyloct-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 141001818
[(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 14015160
(3S,4S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 68830185

Frequently Asked Questions

What is the IUPAC name of 4-[3a,6,7-trimethyl-3-(6-methylhept-5-en-2-yl)-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-ol?
The IUPAC name of 4-[3a,6,7-trimethyl-3-(6-methylhept-5-en-2-yl)-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-ol (CID 163217249) is 4-[3a,6,7-trimethyl-3-(6-methylhept-5-en-2-yl)-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-ol.
What is the SMILES notation for 4-[3a,6,7-trimethyl-3-(6-methylhept-5-en-2-yl)-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-ol?
The canonical SMILES for 4-[3a,6,7-trimethyl-3-(6-methylhept-5-en-2-yl)-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-ol is CC(C)=CCCC(C)C1CCC2C3=C(CCC21C)C(C)(CCC(C)O)C(C)CC3.
What is the InChIKey of 4-[3a,6,7-trimethyl-3-(6-methylhept-5-en-2-yl)-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-ol?
The InChIKey is QDSXWZULLWLZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O/c1-19(2)9-8-10-20(3)24-13-14-25-23-12-11-21(4)27(6,17-15-22(5)29)26(23)16-18-28(24,25)7/h9,20-22,24-25,29H,8,10-18H2,1-7H3.
What are the key properties of 4-[3a,6,7-trimethyl-3-(6-methylhept-5-en-2-yl)-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-ol?
4-[3a,6,7-trimethyl-3-(6-methylhept-5-en-2-yl)-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-ol has a molecular weight of 400.69 g/mol, XLogP of 8.09, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3a,6,7-trimethyl-3-(6-methylhept-5-en-2-yl)-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]butan-2-ol is sourced from PubChem (CID 163217249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).