3-(5,6-dimethylheptan-2-yl)-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde

C29H48O3 — CID 162885820

IUPAC3-(5,6-dimethylheptan-2-yl)-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde
SMILESC=C1C(O)CCC2(C)C1C(C=O)C1(O)C3CCC(C(C)CCC(C)C(C)C)C3(C)CCC21
InChIInChI=1S/C29H48O3/c1-17(2)18(3)8-9-19(4)21-10-11-24-27(21,6)15-13-25-28(7)14-12-23(31)20(5)26(28)22(16-30)29(24,25)32/h16-19,21-26,31-32H,5,8-15H2,1-4,6-7H3
InChIKeyAYOKVOHXEHGCDW-UHFFFAOYSA-N
MW444.70 g/mol
LogP6.03
Rot. Bonds6

About 3-(5,6-dimethylheptan-2-yl)-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde

3-(5,6-dimethylheptan-2-yl)-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde (PubChem CID 162885820) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is 3-(5,6-dimethylheptan-2-yl)-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde.

Molecular Properties

Compound Name3-(5,6-dimethylheptan-2-yl)-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde
PubChem CID162885820
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name3-(5,6-dimethylheptan-2-yl)-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde
SMILESC=C1C(O)CCC2(C)C1C(C=O)C1(O)C3CCC(C(C)CCC(C)C(C)C)C3(C)CCC21
InChIInChI=1S/C29H48O3/c1-17(2)18(3)8-9-19(4)21-10-11-24-27(21,6)15-13-25-28(7)14-12-23(31)20(5)26(28)22(16-30)29(24,25)32/h16-19,21-26,31-32H,5,8-15H2,1-4,6-7H3
InChIKeyAYOKVOHXEHGCDW-UHFFFAOYSA-N
XLogP6.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(5,6-dimethylheptan-2-yl)-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde with MolForge

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Related Compounds

(3S,5R,7R,8R,9R,10S,13R,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,8-triol
CID 125030351
(3R,3aR,5aR,5bS,8S,9aR,10R,10aR,10bR)-8,10a-dihydroxy-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,8,9,9a,10,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde
CID 72696113
(3S,5S,8S,9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,8-diol
CID 10047661
trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 171318196
trans-(1R,3S,5Z)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 156599249
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 87628632
(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 68940746
[(1S,2S,5S,6R,9S,10R,13R,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate
CID 125031332
(5R,7S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,8-diol
CID 125031526
(4E)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-propylidene-2,3,3a,5,6,7-hexahydro-1H-indene
CID 142233136
17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 76532555
17-(5,6-dimethylheptan-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 73229505

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethylheptan-2-yl)-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde?
The IUPAC name of 3-(5,6-dimethylheptan-2-yl)-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde (CID 162885820) is 3-(5,6-dimethylheptan-2-yl)-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde.
What is the SMILES notation for 3-(5,6-dimethylheptan-2-yl)-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde?
The canonical SMILES for 3-(5,6-dimethylheptan-2-yl)-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde is C=C1C(O)CCC2(C)C1C(C=O)C1(O)C3CCC(C(C)CCC(C)C(C)C)C3(C)CCC21.
What is the InChIKey of 3-(5,6-dimethylheptan-2-yl)-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde?
The InChIKey is AYOKVOHXEHGCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O3/c1-17(2)18(3)8-9-19(4)21-10-11-24-27(21,6)15-13-25-28(7)14-12-23(31)20(5)26(28)22(16-30)29(24,25)32/h16-19,21-26,31-32H,5,8-15H2,1-4,6-7H3.
What are the key properties of 3-(5,6-dimethylheptan-2-yl)-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde?
3-(5,6-dimethylheptan-2-yl)-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde has a molecular weight of 444.70 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethylheptan-2-yl)-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde is sourced from PubChem (CID 162885820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).