(R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol

C24H29BrO2 — CID 139038692

IUPAC(R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol
SMILESC[C@@]1(CO)[C@@H]([C@@H](O)c2ccccc2)CC[C@]2(C)c3ccc(Br)cc3CC[C@@H]12
InChIInChI=1S/C24H29BrO2/c1-23-13-12-20(22(27)16-6-4-3-5-7-16)24(2,15-26)21(23)11-8-17-14-18(25)9-10-19(17)23/h3-7,9-10,14,20-22,26-27H,8,11-13,15H2,1-2H3/t20-,21-,22+,23-,24-/m1/s1
InChIKeyAIGREPBQRUKNRM-GNADVCDUSA-N
MW429.40 g/mol
LogP5.41
Rot. Bonds3

About (R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol

(R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol (PubChem CID 139038692) has the molecular formula C24H29BrO2 and a molecular weight of 429.40 g/mol. Its IUPAC name is (R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol.

Molecular Properties

Compound Name(R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol
PubChem CID139038692
Molecular FormulaC24H29BrO2
Molecular Weight429.40 g/mol
Exact Mass428.14
IUPAC Name(R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol
SMILESC[C@@]1(CO)[C@@H]([C@@H](O)c2ccccc2)CC[C@]2(C)c3ccc(Br)cc3CC[C@@H]12
InChIInChI=1S/C24H29BrO2/c1-23-13-12-20(22(27)16-6-4-3-5-7-16)24(2,15-26)21(23)11-8-17-14-18(25)9-10-19(17)23/h3-7,9-10,14,20-22,26-27H,8,11-13,15H2,1-2H3/t20-,21-,22+,23-,24-/m1/s1
InChIKeyAIGREPBQRUKNRM-GNADVCDUSA-N
XLogP5.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol with MolForge

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Related Compounds

Bromadiolone metabolite Unk 1
CID 139595396
Bromadiolone metabolite,M9
CID 139595937
1-Naphthalenol, 3-(4'-bromo(1,1'-biphenyl)-4-yl)-1,2,3,4-tetrahydro-
CID 92048
2-(3-Bicyclo[3.2.2]nonanyl)-1-(6-bromophenanthren-9-yl)ethanol
CID 90669669
4'-Bromo-alpha-(phenylmethyl)[1,1'-biphenyl]-4-methanol
CID 108438
(1R,2S)-6,7-dibromo-2-phenyl-1,2-dihydronaphthalen-1-ol
CID 25068462
[17-Bromo-26-(hydroxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methanol
CID 134864958
[4-Bromo-2-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanol
CID 10215032
1-[4-Bromo-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)pentan-1-ol
CID 20741966
[5-Bromo-2-(2-methylphenyl)phenyl]-(2-fluorophenyl)methanol
CID 54143892
1-(1-Bromo-3-fluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol
CID 57801992
1-(3-Bromo-1-fluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol
CID 58995687

Frequently Asked Questions

What is the IUPAC name of (R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol?
The IUPAC name of (R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol (CID 139038692) is (R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol.
What is the SMILES notation for (R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol?
The canonical SMILES for (R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol is C[C@@]1(CO)[C@@H]([C@@H](O)c2ccccc2)CC[C@]2(C)c3ccc(Br)cc3CC[C@@H]12.
What is the InChIKey of (R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol?
The InChIKey is AIGREPBQRUKNRM-GNADVCDUSA-N. The full InChI is InChI=1S/C24H29BrO2/c1-23-13-12-20(22(27)16-6-4-3-5-7-16)24(2,15-26)21(23)11-8-17-14-18(25)9-10-19(17)23/h3-7,9-10,14,20-22,26-27H,8,11-13,15H2,1-2H3/t20-,21-,22+,23-,24-/m1/s1.
What are the key properties of (R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol?
(R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol has a molecular weight of 429.40 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol is sourced from PubChem (CID 139038692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).