3-[(2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl)methyl]-4-hydroxybenzoic acid

C27H38O3 — CID 72786897

IUPAC3-[(2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl)methyl]-4-hydroxybenzoic acid
SMILESCC1=CCC2C(C)(CCC3C(C)(C)CCCC32C)C1Cc1cc(C(=O)O)ccc1O
InChIInChI=1S/C27H38O3/c1-17-7-10-23-26(4,14-11-22-25(2,3)12-6-13-27(22,23)5)20(17)16-19-15-18(24(29)30)8-9-21(19)28/h7-9,15,20,22-23,28H,6,10-14,16H2,1-5H3,(H,29,30)
InChIKeyVIOMEESUKISOEL-UHFFFAOYSA-N
MW410.60 g/mol
LogP6.85
Rot. Bonds3

About 3-[(2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl)methyl]-4-hydroxybenzoic acid

3-[(2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl)methyl]-4-hydroxybenzoic acid (PubChem CID 72786897) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is 3-[(2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl)methyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl)methyl]-4-hydroxybenzoic acid
PubChem CID72786897
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name3-[(2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl)methyl]-4-hydroxybenzoic acid
SMILESCC1=CCC2C(C)(CCC3C(C)(C)CCCC32C)C1Cc1cc(C(=O)O)ccc1O
InChIInChI=1S/C27H38O3/c1-17-7-10-23-26(4,14-11-22-25(2,3)12-6-13-27(22,23)5)20(17)16-19-15-18(24(29)30)8-9-21(19)28/h7-9,15,20,22-23,28H,6,10-14,16H2,1-5H3,(H,29,30)
InChIKeyVIOMEESUKISOEL-UHFFFAOYSA-N
XLogP6.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl)methyl]-4-hydroxybenzoic acid with MolForge

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Related Compounds

3-[[(1S,4bR,8aS)-2,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-1-yl]methyl]-4-hydroxybenzoic acid
CID 11223215
2-[[(1R,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol
CID 162960119
(1S,4aS,4bR,8aR,10aS)-1-(iodomethyl)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene
CID 11047648
3-[[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5,6-trihydroxybenzaldehyde
CID 23425748
(1S,5R,6S,11R,15R,23S)-1,5,6,7,11,15,19,19,23-nonamethylhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-7-ene
CID 10743294
(1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carbaldehyde
CID 11709047
2-[[(1R,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]benzene-1,4-diol
CID 10946969
9-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]nonanoic acid
CID 102413382
4-[[(1R,4aR,6S,8aR)-6-bromo-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde
CID 71580666
(2Z,6Z,10Z)-13-[(1S,4aS,4bR,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-3,7,11-trimethyltrideca-2,6,10-trien-1-ol
CID 102094780
sodium [6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-formyl-3,4-dihydroxyphenyl] sulfate
CID 44566740
[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 90280606

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl)methyl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[(2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl)methyl]-4-hydroxybenzoic acid (CID 72786897) is 3-[(2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl)methyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[(2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl)methyl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[(2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl)methyl]-4-hydroxybenzoic acid is CC1=CCC2C(C)(CCC3C(C)(C)CCCC32C)C1Cc1cc(C(=O)O)ccc1O.
What is the InChIKey of 3-[(2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl)methyl]-4-hydroxybenzoic acid?
The InChIKey is VIOMEESUKISOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O3/c1-17-7-10-23-26(4,14-11-22-25(2,3)12-6-13-27(22,23)5)20(17)16-19-15-18(24(29)30)8-9-21(19)28/h7-9,15,20,22-23,28H,6,10-14,16H2,1-5H3,(H,29,30).
What are the key properties of 3-[(2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl)methyl]-4-hydroxybenzoic acid?
3-[(2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl)methyl]-4-hydroxybenzoic acid has a molecular weight of 410.60 g/mol, XLogP of 6.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl)methyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 72786897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).