(1S,4aR,4bS,7R,10aS)-1,4a,7-trimethyl-7-(2-sulfooxyethyl)-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylic acid

C20H30O6S — CID 162963359

IUPAC(1S,4aR,4bS,7R,10aS)-1,4a,7-trimethyl-7-(2-sulfooxyethyl)-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
SMILESC[C@@]1(CCOS(=O)(=O)O)C=C2C=C[C@H]3[C@](C)(CCC[C@]3(C)C(=O)O)[C@@H]2CC1
InChIInChI=1S/C20H30O6S/c1-18(11-12-26-27(23,24)25)10-7-15-14(13-18)5-6-16-19(15,2)8-4-9-20(16,3)17(21)22/h5-6,13,15-16H,4,7-12H2,1-3H3,(H,21,22)(H,23,24,25)/t15-,16+,18-,19-,20+/m1/s1
InChIKeyXQLPUWHKBGVFNW-LHDHZVESSA-N
MW398.52 g/mol
LogP4.01
Rot. Bonds5

About (1S,4aR,4bS,7R,10aS)-1,4a,7-trimethyl-7-(2-sulfooxyethyl)-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylic acid

(1S,4aR,4bS,7R,10aS)-1,4a,7-trimethyl-7-(2-sulfooxyethyl)-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 162963359) has the molecular formula C20H30O6S and a molecular weight of 398.52 g/mol. Its IUPAC name is (1S,4aR,4bS,7R,10aS)-1,4a,7-trimethyl-7-(2-sulfooxyethyl)-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4aR,4bS,7R,10aS)-1,4a,7-trimethyl-7-(2-sulfooxyethyl)-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID162963359
Molecular FormulaC20H30O6S
Molecular Weight398.52 g/mol
Exact Mass398.18
IUPAC Name(1S,4aR,4bS,7R,10aS)-1,4a,7-trimethyl-7-(2-sulfooxyethyl)-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
SMILESC[C@@]1(CCOS(=O)(=O)O)C=C2C=C[C@H]3[C@](C)(CCC[C@]3(C)C(=O)O)[C@@H]2CC1
InChIInChI=1S/C20H30O6S/c1-18(11-12-26-27(23,24)25)10-7-15-14(13-18)5-6-16-19(15,2)8-4-9-20(16,3)17(21)22/h5-6,13,15-16H,4,7-12H2,1-3H3,(H,21,22)(H,23,24,25)/t15-,16+,18-,19-,20+/m1/s1
InChIKeyXQLPUWHKBGVFNW-LHDHZVESSA-N
XLogP4.01
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (1S,4aR,4bS,7R,10aS)-1,4a,7-trimethyl-7-(2-sulfooxyethyl)-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylic acid with MolForge

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Related Compounds

(1R,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
CID 101027922
methyl (1R,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylate
CID 101027918
5,9,19-trimethyl-14,16-dioxo-15-(2-sulfooxyethyl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 118685231
(4aR,4bR,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-one
CID 163114690
8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-one
CID 163114689
1-[(2R,4aR,4bR,7S,8aR)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 132961519
(1R,4aS,4bS,7S,10aS)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 124871204
(1R,4aS,4bR,7S,10aR)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 26080058
(1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 118395392
7,10a-dimethyl-2-oxo-1,4,4a,6a,8,9,10,10b-octahydrobenzo[f]isochromene-7-carboxylic acid
CID 74033927
(2R,3R,4R,5R,6S)-6-[[(1S,2S,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163047344
1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylic acid
CID 19793637

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,4bS,7R,10aS)-1,4a,7-trimethyl-7-(2-sulfooxyethyl)-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1S,4aR,4bS,7R,10aS)-1,4a,7-trimethyl-7-(2-sulfooxyethyl)-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylic acid (CID 162963359) is (1S,4aR,4bS,7R,10aS)-1,4a,7-trimethyl-7-(2-sulfooxyethyl)-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1S,4aR,4bS,7R,10aS)-1,4a,7-trimethyl-7-(2-sulfooxyethyl)-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1S,4aR,4bS,7R,10aS)-1,4a,7-trimethyl-7-(2-sulfooxyethyl)-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylic acid is C[C@@]1(CCOS(=O)(=O)O)C=C2C=C[C@H]3[C@](C)(CCC[C@]3(C)C(=O)O)[C@@H]2CC1.
What is the InChIKey of (1S,4aR,4bS,7R,10aS)-1,4a,7-trimethyl-7-(2-sulfooxyethyl)-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is XQLPUWHKBGVFNW-LHDHZVESSA-N. The full InChI is InChI=1S/C20H30O6S/c1-18(11-12-26-27(23,24)25)10-7-15-14(13-18)5-6-16-19(15,2)8-4-9-20(16,3)17(21)22/h5-6,13,15-16H,4,7-12H2,1-3H3,(H,21,22)(H,23,24,25)/t15-,16+,18-,19-,20+/m1/s1.
What are the key properties of (1S,4aR,4bS,7R,10aS)-1,4a,7-trimethyl-7-(2-sulfooxyethyl)-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylic acid?
(1S,4aR,4bS,7R,10aS)-1,4a,7-trimethyl-7-(2-sulfooxyethyl)-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 398.52 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,4bS,7R,10aS)-1,4a,7-trimethyl-7-(2-sulfooxyethyl)-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 162963359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).