(3S,3aR,5bR,8S,10R)-8,9a-dihydroxy-3a,5b-dimethyl-3-(5-methylhexyl)-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde

C26H44O3 — CID 143014771

IUPAC(3S,3aR,5bR,8S,10R)-8,9a-dihydroxy-3a,5b-dimethyl-3-(5-methylhexyl)-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde
SMILESCC(C)CCCC[C@H]1CCC2C3C(C=O)C4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C26H44O3/c1-17(2)7-5-6-8-18-9-10-20-23-21(12-13-24(18,20)3)25(4)14-11-19(28)15-26(25,29)22(23)16-27/h16-23,28-29H,5-15H2,1-4H3/t18-,19-,20?,21?,22?,23?,24+,25+,26?/m0/s1
InChIKeyZJCWWNRHWJEIIX-KUMCUTTGSA-N
MW404.64 g/mol
LogP5.37
Rot. Bonds6

About (3S,3aR,5bR,8S,10R)-8,9a-dihydroxy-3a,5b-dimethyl-3-(5-methylhexyl)-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde

(3S,3aR,5bR,8S,10R)-8,9a-dihydroxy-3a,5b-dimethyl-3-(5-methylhexyl)-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde (PubChem CID 143014771) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is (3S,3aR,5bR,8S,10R)-8,9a-dihydroxy-3a,5b-dimethyl-3-(5-methylhexyl)-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde.

Molecular Properties

Compound Name(3S,3aR,5bR,8S,10R)-8,9a-dihydroxy-3a,5b-dimethyl-3-(5-methylhexyl)-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde
PubChem CID143014771
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Name(3S,3aR,5bR,8S,10R)-8,9a-dihydroxy-3a,5b-dimethyl-3-(5-methylhexyl)-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde
SMILESCC(C)CCCC[C@H]1CCC2C3C(C=O)C4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C26H44O3/c1-17(2)7-5-6-8-18-9-10-20-23-21(12-13-24(18,20)3)25(4)14-11-19(28)15-26(25,29)22(23)16-27/h16-23,28-29H,5-15H2,1-4H3/t18-,19-,20?,21?,22?,23?,24+,25+,26?/m0/s1
InChIKeyZJCWWNRHWJEIIX-KUMCUTTGSA-N
XLogP5.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aR,5bR,8S,10R)-8,9a-dihydroxy-3a,5b-dimethyl-3-(5-methylhexyl)-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde with MolForge

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Related Compounds

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CID 134106018
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-fluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 15053841
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118984060
(5R,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 51055751
(3S,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 54516033
(3S,5R,6S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 11888185
(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144695114
(3S,5R,6R,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 2752860
(3S,8R)-13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 170098560
10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane
CID 178166071
(3S,10R,13R,17S)-3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 143014798
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-(77Br)bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 162480762

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,5bR,8S,10R)-8,9a-dihydroxy-3a,5b-dimethyl-3-(5-methylhexyl)-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde?
The IUPAC name of (3S,3aR,5bR,8S,10R)-8,9a-dihydroxy-3a,5b-dimethyl-3-(5-methylhexyl)-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde (CID 143014771) is (3S,3aR,5bR,8S,10R)-8,9a-dihydroxy-3a,5b-dimethyl-3-(5-methylhexyl)-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde.
What is the SMILES notation for (3S,3aR,5bR,8S,10R)-8,9a-dihydroxy-3a,5b-dimethyl-3-(5-methylhexyl)-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde?
The canonical SMILES for (3S,3aR,5bR,8S,10R)-8,9a-dihydroxy-3a,5b-dimethyl-3-(5-methylhexyl)-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde is CC(C)CCCC[C@H]1CCC2C3C(C=O)C4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (3S,3aR,5bR,8S,10R)-8,9a-dihydroxy-3a,5b-dimethyl-3-(5-methylhexyl)-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde?
The InChIKey is ZJCWWNRHWJEIIX-KUMCUTTGSA-N. The full InChI is InChI=1S/C26H44O3/c1-17(2)7-5-6-8-18-9-10-20-23-21(12-13-24(18,20)3)25(4)14-11-19(28)15-26(25,29)22(23)16-27/h16-23,28-29H,5-15H2,1-4H3/t18-,19-,20?,21?,22?,23?,24+,25+,26?/m0/s1.
What are the key properties of (3S,3aR,5bR,8S,10R)-8,9a-dihydroxy-3a,5b-dimethyl-3-(5-methylhexyl)-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde?
(3S,3aR,5bR,8S,10R)-8,9a-dihydroxy-3a,5b-dimethyl-3-(5-methylhexyl)-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde has a molecular weight of 404.64 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,5bR,8S,10R)-8,9a-dihydroxy-3a,5b-dimethyl-3-(5-methylhexyl)-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde is sourced from PubChem (CID 143014771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).