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

C26H36O3 — CID 11223215

IUPAC3-[[(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
SMILESCC1=CCC2C(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1Cc1cc(C(=O)O)ccc1O
InChIInChI=1S/C26H36O3/c1-16-6-9-21-19(8-11-23-25(2,3)12-5-13-26(21,23)4)20(16)15-18-14-17(24(28)29)7-10-22(18)27/h6-7,10,14,19-21,23,27H,5,8-9,11-13,15H2,1-4H3,(H,28,29)/t19?,20-,21?,23+,26-/m1/s1
InChIKeySUMHDVWJQICMLM-FJNMTOHTSA-N
MW396.57 g/mol
LogP6.46
Rot. Bonds3

About 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

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 (PubChem CID 11223215) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID11223215
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name3-[[(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
SMILESCC1=CCC2C(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1Cc1cc(C(=O)O)ccc1O
InChIInChI=1S/C26H36O3/c1-16-6-9-21-19(8-11-23-25(2,3)12-5-13-26(21,23)4)20(16)15-18-14-17(24(28)29)7-10-22(18)27/h6-7,10,14,19-21,23,27H,5,8-9,11-13,15H2,1-4H3,(H,28,29)/t19?,20-,21?,23+,26-/m1/s1
InChIKeySUMHDVWJQICMLM-FJNMTOHTSA-N
XLogP6.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2-[[(1R,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol
CID 162960119
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
3-[[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5,6-trihydroxybenzaldehyde
CID 23425748
3-[[(1R,2R,4bR,7R,8aR,10aS)-7-hydroxy-1,2,4b,8,8-pentamethyl-3,5,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl]-4-hydroxybenzoic acid
CID 44559038
9-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]nonanoic acid
CID 102413382
(Z)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-hydroxybut-3-en-2-one
CID 23427522
(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
3-ethyl-4-hydroxybenzoic acid;4-hydroxy-3-methylbenzoic acid
CID 70424443
3-[(1-ethenylcyclopentyl)methyl]-4-hydroxybenzoic acid
CID 174629652
4,4,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-cyclohepta[a]naphthalene-8,9-dicarbaldehyde
CID 162930383
ethyl (1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 101159544

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CCC2C(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1Cc1cc(C(=O)O)ccc1O.
What is the InChIKey of 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?
The InChIKey is SUMHDVWJQICMLM-FJNMTOHTSA-N. The full InChI is InChI=1S/C26H36O3/c1-16-6-9-21-19(8-11-23-25(2,3)12-5-13-26(21,23)4)20(16)15-18-14-17(24(28)29)7-10-22(18)27/h6-7,10,14,19-21,23,27H,5,8-9,11-13,15H2,1-4H3,(H,28,29)/t19?,20-,21?,23+,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 396.57 g/mol, XLogP of 6.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11223215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).