(1R,4aS,4bR,6S,8aS,10aR)-4b-hydroxy-1,4a,6-trimethyl-9-oxo-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid

C18H28O4 — CID 101351136

IUPAC(1R,4aS,4bR,6S,8aS,10aR)-4b-hydroxy-1,4a,6-trimethyl-9-oxo-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid
SMILESC[C@H]1CC[C@@H]2C(=O)C[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@@]2(O)C1
InChIInChI=1S/C18H28O4/c1-11-5-6-12-13(19)9-14-16(2,15(20)21)7-4-8-17(14,3)18(12,22)10-11/h11-12,14,22H,4-10H2,1-3H3,(H,20,21)/t11-,12+,14-,16+,17-,18+/m0/s1
InChIKeyZEZHKRZTHKDRNV-MMIULJDHSA-N
MW308.42 g/mol
LogP3.02
Rot. Bonds1

About (1R,4aS,4bR,6S,8aS,10aR)-4b-hydroxy-1,4a,6-trimethyl-9-oxo-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid

(1R,4aS,4bR,6S,8aS,10aR)-4b-hydroxy-1,4a,6-trimethyl-9-oxo-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid (PubChem CID 101351136) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (1R,4aS,4bR,6S,8aS,10aR)-4b-hydroxy-1,4a,6-trimethyl-9-oxo-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,4bR,6S,8aS,10aR)-4b-hydroxy-1,4a,6-trimethyl-9-oxo-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid
PubChem CID101351136
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(1R,4aS,4bR,6S,8aS,10aR)-4b-hydroxy-1,4a,6-trimethyl-9-oxo-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid
SMILESC[C@H]1CC[C@@H]2C(=O)C[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@@]2(O)C1
InChIInChI=1S/C18H28O4/c1-11-5-6-12-13(19)9-14-16(2,15(20)21)7-4-8-17(14,3)18(12,22)10-11/h11-12,14,22H,4-10H2,1-3H3,(H,20,21)/t11-,12+,14-,16+,17-,18+/m0/s1
InChIKeyZEZHKRZTHKDRNV-MMIULJDHSA-N
XLogP3.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,4aS,4bR,6S,8aS,10aR)-4b-hydroxy-1,4a,6-trimethyl-9-oxo-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid with MolForge

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Related Compounds

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CID 102192523
10,11,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 14610580
5,9-dimethyl-2,14-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162970725
5,9,13-trimethyl-16-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 73210181
1-methyl-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)cyclopentane-1-carboxylic acid
CID 82762601
(6aR,7S,10aS,10bS)-10b-hydroxy-7,10a-dimethyl-2-oxo-4,6,6a,8,9,10-hexahydro-1H-benzo[f]isochromene-7-carboxylic acid
CID 10708921
(1S,4S,5R,9R,10R,11S,13R,14R,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid
CID 25077176
(1S,4S,5R,9R,13R)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
CID 71718236
11-hydroxy-2,6-dimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid
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(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955
(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

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,4bR,6S,8aS,10aR)-4b-hydroxy-1,4a,6-trimethyl-9-oxo-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,4bR,6S,8aS,10aR)-4b-hydroxy-1,4a,6-trimethyl-9-oxo-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid (CID 101351136) is (1R,4aS,4bR,6S,8aS,10aR)-4b-hydroxy-1,4a,6-trimethyl-9-oxo-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,4bR,6S,8aS,10aR)-4b-hydroxy-1,4a,6-trimethyl-9-oxo-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,4bR,6S,8aS,10aR)-4b-hydroxy-1,4a,6-trimethyl-9-oxo-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid is C[C@H]1CC[C@@H]2C(=O)C[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@@]2(O)C1.
What is the InChIKey of (1R,4aS,4bR,6S,8aS,10aR)-4b-hydroxy-1,4a,6-trimethyl-9-oxo-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid?
The InChIKey is ZEZHKRZTHKDRNV-MMIULJDHSA-N. The full InChI is InChI=1S/C18H28O4/c1-11-5-6-12-13(19)9-14-16(2,15(20)21)7-4-8-17(14,3)18(12,22)10-11/h11-12,14,22H,4-10H2,1-3H3,(H,20,21)/t11-,12+,14-,16+,17-,18+/m0/s1.
What are the key properties of (1R,4aS,4bR,6S,8aS,10aR)-4b-hydroxy-1,4a,6-trimethyl-9-oxo-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid?
(1R,4aS,4bR,6S,8aS,10aR)-4b-hydroxy-1,4a,6-trimethyl-9-oxo-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid has a molecular weight of 308.42 g/mol, XLogP of 3.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,4bR,6S,8aS,10aR)-4b-hydroxy-1,4a,6-trimethyl-9-oxo-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 101351136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).