(1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid

C20H32O3 — CID 142182842

IUPAC(1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
SMILESC=C1[C@@H](O)[C@@]2(C)CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2C[C@@H]1C
InChIInChI=1S/C20H32O3/c1-12-11-15-18(3)8-6-9-20(5,17(22)23)14(18)7-10-19(15,4)16(21)13(12)2/h12,14-16,21H,2,6-11H2,1,3-5H3,(H,22,23)/t12-,14-,15-,16+,18+,19-,20+/m0/s1
InChIKeyKNVAHMZNJKHRNM-WFGSKRRISA-N
MW320.47 g/mol
LogP4.26
Rot. Bonds1

About (1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid

(1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid (PubChem CID 142182842) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
PubChem CID142182842
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
SMILESC=C1[C@@H](O)[C@@]2(C)CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2C[C@@H]1C
InChIInChI=1S/C20H32O3/c1-12-11-15-18(3)8-6-9-20(5,17(22)23)14(18)7-10-19(15,4)16(21)13(12)2/h12,14-16,21H,2,6-11H2,1,3-5H3,(H,22,23)/t12-,14-,15-,16+,18+,19-,20+/m0/s1
InChIKeyKNVAHMZNJKHRNM-WFGSKRRISA-N
XLogP4.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid with MolForge

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Related Compounds

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CID 11727369
(1R,5R,9S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 91895338
(1R,4S,5S,9S,10S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 101097500
(1R,4S,5R,9S,10S,13S,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 3036892
(4S,5R,9S,10R,13R)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
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(1S,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
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(1R,4S,5R,9S,10S,13R,14R,15S)-15-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162895179
(1R,3R,4aR,5S,8aS)-3-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1,5-dicarboxylic acid
CID 71545926
(4S,5R,9S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
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(1S,4S,5R,9S,10S,12R,13R,14R)-13-(aminomethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
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(3R,4aS,6aR,7S,10aR,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid
CID 100955925

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid (CID 142182842) is (1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid is C=C1[C@@H](O)[C@@]2(C)CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2C[C@@H]1C.
What is the InChIKey of (1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid?
The InChIKey is KNVAHMZNJKHRNM-WFGSKRRISA-N. The full InChI is InChI=1S/C20H32O3/c1-12-11-15-18(3)8-6-9-20(5,17(22)23)14(18)7-10-19(15,4)16(21)13(12)2/h12,14-16,21H,2,6-11H2,1,3-5H3,(H,22,23)/t12-,14-,15-,16+,18+,19-,20+/m0/s1.
What are the key properties of (1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid?
(1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid has a molecular weight of 320.47 g/mol, XLogP of 4.26, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 142182842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).