(1R,4aR,4bS,7R,8S,8aR,10aR)-8-hydroxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid

C23H36O6 — CID 15098719

IUPAC(1R,4aR,4bS,7R,8S,8aR,10aR)-8-hydroxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid
SMILESC[C@]1(CC2(O)COC(=O)C2)CC[C@H]2[C@@H](CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)[C@@H]1O
InChIInChI=1S/C23H36O6/c1-20(12-23(28)11-17(24)29-13-23)10-7-15-14(18(20)25)5-6-16-21(15,2)8-4-9-22(16,3)19(26)27/h14-16,18,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,18+,20-,21-,22-,23?/m1/s1
InChIKeyDMTVRZAYXIRVBH-YYFJRWGPSA-N
MW408.54 g/mol
LogP3.14
Rot. Bonds3

About (1R,4aR,4bS,7R,8S,8aR,10aR)-8-hydroxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid

(1R,4aR,4bS,7R,8S,8aR,10aR)-8-hydroxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 15098719) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is (1R,4aR,4bS,7R,8S,8aR,10aR)-8-hydroxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aR,4bS,7R,8S,8aR,10aR)-8-hydroxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID15098719
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name(1R,4aR,4bS,7R,8S,8aR,10aR)-8-hydroxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid
SMILESC[C@]1(CC2(O)COC(=O)C2)CC[C@H]2[C@@H](CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)[C@@H]1O
InChIInChI=1S/C23H36O6/c1-20(12-23(28)11-17(24)29-13-23)10-7-15-14(18(20)25)5-6-16-21(15,2)8-4-9-22(16,3)19(26)27/h14-16,18,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,18+,20-,21-,22-,23?/m1/s1
InChIKeyDMTVRZAYXIRVBH-YYFJRWGPSA-N
XLogP3.14
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,4aR,4bS,7R,8S,8aR,10aR)-8-hydroxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,4bS,7R,8S,8aR,10aR)-8-hydroxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aR,4bS,7R,8S,8aR,10aR)-8-hydroxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid (CID 15098719) is (1R,4aR,4bS,7R,8S,8aR,10aR)-8-hydroxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aR,4bS,7R,8S,8aR,10aR)-8-hydroxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aR,4bS,7R,8S,8aR,10aR)-8-hydroxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid is C[C@]1(CC2(O)COC(=O)C2)CC[C@H]2[C@@H](CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)[C@@H]1O.
What is the InChIKey of (1R,4aR,4bS,7R,8S,8aR,10aR)-8-hydroxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is DMTVRZAYXIRVBH-YYFJRWGPSA-N. The full InChI is InChI=1S/C23H36O6/c1-20(12-23(28)11-17(24)29-13-23)10-7-15-14(18(20)25)5-6-16-21(15,2)8-4-9-22(16,3)19(26)27/h14-16,18,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,18+,20-,21-,22-,23?/m1/s1.
What are the key properties of (1R,4aR,4bS,7R,8S,8aR,10aR)-8-hydroxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aR,4bS,7R,8S,8aR,10aR)-8-hydroxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 408.54 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,4bS,7R,8S,8aR,10aR)-8-hydroxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 15098719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).