(4aS,4bR,6aS,10aS,10bR,12R,12aR)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-2-carbaldehyde

C24H38O2 — CID 10522424

IUPAC(4aS,4bR,6aS,10aS,10bR,12R,12aR)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-2-carbaldehyde
SMILESCC1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)C=C(C=O)CC[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C24H38O2/c1-21(2)10-6-11-22(3)17(21)9-12-23(4)18-8-7-16(15-25)14-24(18,5)20(26)13-19(22)23/h14-15,17-20,26H,6-13H2,1-5H3/t17-,18-,19+,20+,22-,23-,24+/m0/s1
InChIKeyKSEAOAMBWFKBNK-CZRCWOFFSA-N
MW358.57 g/mol
LogP5.54
Rot. Bonds1

About (4aS,4bR,6aS,10aS,10bR,12R,12aR)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-2-carbaldehyde

(4aS,4bR,6aS,10aS,10bR,12R,12aR)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-2-carbaldehyde (PubChem CID 10522424) has the molecular formula C24H38O2 and a molecular weight of 358.57 g/mol. Its IUPAC name is (4aS,4bR,6aS,10aS,10bR,12R,12aR)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-2-carbaldehyde.

Molecular Properties

Compound Name(4aS,4bR,6aS,10aS,10bR,12R,12aR)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-2-carbaldehyde
PubChem CID10522424
Molecular FormulaC24H38O2
Molecular Weight358.57 g/mol
Exact Mass358.29
IUPAC Name(4aS,4bR,6aS,10aS,10bR,12R,12aR)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-2-carbaldehyde
SMILESCC1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)C=C(C=O)CC[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C24H38O2/c1-21(2)10-6-11-22(3)17(21)9-12-23(4)18-8-7-16(15-25)14-24(18,5)20(26)13-19(22)23/h14-15,17-20,26H,6-13H2,1-5H3/t17-,18-,19+,20+,22-,23-,24+/m0/s1
InChIKeyKSEAOAMBWFKBNK-CZRCWOFFSA-N
XLogP5.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,4bR,6aS,10aS,10bR,12R,12aR)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-2-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,6aS,10aS,10bR,12R,12aR)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-2-carbaldehyde?
The IUPAC name of (4aS,4bR,6aS,10aS,10bR,12R,12aR)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-2-carbaldehyde (CID 10522424) is (4aS,4bR,6aS,10aS,10bR,12R,12aR)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-2-carbaldehyde.
What is the SMILES notation for (4aS,4bR,6aS,10aS,10bR,12R,12aR)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-2-carbaldehyde?
The canonical SMILES for (4aS,4bR,6aS,10aS,10bR,12R,12aR)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-2-carbaldehyde is CC1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)C=C(C=O)CC[C@H]4[C@]3(C)CC[C@@H]12.
What is the InChIKey of (4aS,4bR,6aS,10aS,10bR,12R,12aR)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-2-carbaldehyde?
The InChIKey is KSEAOAMBWFKBNK-CZRCWOFFSA-N. The full InChI is InChI=1S/C24H38O2/c1-21(2)10-6-11-22(3)17(21)9-12-23(4)18-8-7-16(15-25)14-24(18,5)20(26)13-19(22)23/h14-15,17-20,26H,6-13H2,1-5H3/t17-,18-,19+,20+,22-,23-,24+/m0/s1.
What are the key properties of (4aS,4bR,6aS,10aS,10bR,12R,12aR)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-2-carbaldehyde?
(4aS,4bR,6aS,10aS,10bR,12R,12aR)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-2-carbaldehyde has a molecular weight of 358.57 g/mol, XLogP of 5.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,6aS,10aS,10bR,12R,12aR)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-2-carbaldehyde is sourced from PubChem (CID 10522424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).