(3S,4aR,6aR,12aS,12bS)-3-bromo-10-hydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carbaldehyde

C22H29BrO3 — CID 71580665

IUPAC(3S,4aR,6aR,12aS,12bS)-3-bromo-10-hydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carbaldehyde
SMILESCC1(C)[C@@H](Br)CC[C@@]2(C)[C@H]1CC[C@@]1(C)Oc3cc(C=O)c(O)cc3C[C@@H]21
InChIInChI=1S/C22H29BrO3/c1-20(2)17-5-8-22(4)18(21(17,3)7-6-19(20)23)11-13-9-15(25)14(12-24)10-16(13)26-22/h9-10,12,17-19,25H,5-8,11H2,1-4H3/t17-,18-,19-,21-,22+/m0/s1
InChIKeyPBUKDCFXXHVVDP-YOWRRBNZSA-N
MW421.38 g/mol
LogP5.51
Rot. Bonds1

About (3S,4aR,6aR,12aS,12bS)-3-bromo-10-hydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carbaldehyde

(3S,4aR,6aR,12aS,12bS)-3-bromo-10-hydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carbaldehyde (PubChem CID 71580665) has the molecular formula C22H29BrO3 and a molecular weight of 421.38 g/mol. Its IUPAC name is (3S,4aR,6aR,12aS,12bS)-3-bromo-10-hydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carbaldehyde.

Molecular Properties

Compound Name(3S,4aR,6aR,12aS,12bS)-3-bromo-10-hydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carbaldehyde
PubChem CID71580665
Molecular FormulaC22H29BrO3
Molecular Weight421.38 g/mol
Exact Mass420.13
IUPAC Name(3S,4aR,6aR,12aS,12bS)-3-bromo-10-hydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carbaldehyde
SMILESCC1(C)[C@@H](Br)CC[C@@]2(C)[C@H]1CC[C@@]1(C)Oc3cc(C=O)c(O)cc3C[C@@H]21
InChIInChI=1S/C22H29BrO3/c1-20(2)17-5-8-22(4)18(21(17,3)7-6-19(20)23)11-13-9-15(25)14(12-24)10-16(13)26-22/h9-10,12,17-19,25H,5-8,11H2,1-4H3/t17-,18-,19-,21-,22+/m0/s1
InChIKeyPBUKDCFXXHVVDP-YOWRRBNZSA-N
XLogP5.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.38
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4aR,6aR,12aS,12bS)-3-bromo-10-hydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6aR,12aS,12bS)-3-bromo-10-hydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carbaldehyde?
The IUPAC name of (3S,4aR,6aR,12aS,12bS)-3-bromo-10-hydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carbaldehyde (CID 71580665) is (3S,4aR,6aR,12aS,12bS)-3-bromo-10-hydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carbaldehyde.
What is the SMILES notation for (3S,4aR,6aR,12aS,12bS)-3-bromo-10-hydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carbaldehyde?
The canonical SMILES for (3S,4aR,6aR,12aS,12bS)-3-bromo-10-hydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carbaldehyde is CC1(C)[C@@H](Br)CC[C@@]2(C)[C@H]1CC[C@@]1(C)Oc3cc(C=O)c(O)cc3C[C@@H]21.
What is the InChIKey of (3S,4aR,6aR,12aS,12bS)-3-bromo-10-hydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carbaldehyde?
The InChIKey is PBUKDCFXXHVVDP-YOWRRBNZSA-N. The full InChI is InChI=1S/C22H29BrO3/c1-20(2)17-5-8-22(4)18(21(17,3)7-6-19(20)23)11-13-9-15(25)14(12-24)10-16(13)26-22/h9-10,12,17-19,25H,5-8,11H2,1-4H3/t17-,18-,19-,21-,22+/m0/s1.
What are the key properties of (3S,4aR,6aR,12aS,12bS)-3-bromo-10-hydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carbaldehyde?
(3S,4aR,6aR,12aS,12bS)-3-bromo-10-hydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carbaldehyde has a molecular weight of 421.38 g/mol, XLogP of 5.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6aR,12aS,12bS)-3-bromo-10-hydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carbaldehyde is sourced from PubChem (CID 71580665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).