(2R,4aS,6aS,6aS,14aS,14bR)-8-(5-fluoro-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid

C36H42FNO4 — CID 165413860

IUPAC(2R,4aS,6aS,6aS,14aS,14bR)-8-(5-fluoro-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(c5c[nH]c6ccc(F)cc56)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C36H42FNO4/c1-32-8-9-33(2,31(41)42)18-30(32)36(5)13-11-34(3)25-17-28(40)27(39)15-22(25)21(16-29(34)35(36,4)12-10-32)24-19-38-26-7-6-20(37)14-23(24)26/h6-7,14-17,19,21,30,38-40H,8-13,18H2,1-5H3,(H,41,42)/t21?,30-,32-,33-,34+,35-,36+/m1/s1
InChIKeyJTPASRQMJQKGML-GUJFMIHMSA-N
MW571.73 g/mol
LogP8.55
Rot. Bonds2

About (2R,4aS,6aS,6aS,14aS,14bR)-8-(5-fluoro-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid

(2R,4aS,6aS,6aS,14aS,14bR)-8-(5-fluoro-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid (PubChem CID 165413860) has the molecular formula C36H42FNO4 and a molecular weight of 571.73 g/mol. Its IUPAC name is (2R,4aS,6aS,6aS,14aS,14bR)-8-(5-fluoro-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4aS,6aS,6aS,14aS,14bR)-8-(5-fluoro-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
PubChem CID165413860
Molecular FormulaC36H42FNO4
Molecular Weight571.73 g/mol
Exact Mass571.31
IUPAC Name(2R,4aS,6aS,6aS,14aS,14bR)-8-(5-fluoro-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(c5c[nH]c6ccc(F)cc56)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C36H42FNO4/c1-32-8-9-33(2,31(41)42)18-30(32)36(5)13-11-34(3)25-17-28(40)27(39)15-22(25)21(16-29(34)35(36,4)12-10-32)24-19-38-26-7-6-20(37)14-23(24)26/h6-7,14-17,19,21,30,38-40H,8-13,18H2,1-5H3,(H,41,42)/t21?,30-,32-,33-,34+,35-,36+/m1/s1
InChIKeyJTPASRQMJQKGML-GUJFMIHMSA-N
XLogP8.55
TPSA93.55 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.73
LogP ≤ 58.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aS,6aS,14aS,14bR)-8-(5-fluoro-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid?
The IUPAC name of (2R,4aS,6aS,6aS,14aS,14bR)-8-(5-fluoro-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid (CID 165413860) is (2R,4aS,6aS,6aS,14aS,14bR)-8-(5-fluoro-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid.
What is the SMILES notation for (2R,4aS,6aS,6aS,14aS,14bR)-8-(5-fluoro-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid?
The canonical SMILES for (2R,4aS,6aS,6aS,14aS,14bR)-8-(5-fluoro-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid is C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(c5c[nH]c6ccc(F)cc56)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1.
What is the InChIKey of (2R,4aS,6aS,6aS,14aS,14bR)-8-(5-fluoro-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid?
The InChIKey is JTPASRQMJQKGML-GUJFMIHMSA-N. The full InChI is InChI=1S/C36H42FNO4/c1-32-8-9-33(2,31(41)42)18-30(32)36(5)13-11-34(3)25-17-28(40)27(39)15-22(25)21(16-29(34)35(36,4)12-10-32)24-19-38-26-7-6-20(37)14-23(24)26/h6-7,14-17,19,21,30,38-40H,8-13,18H2,1-5H3,(H,41,42)/t21?,30-,32-,33-,34+,35-,36+/m1/s1.
What are the key properties of (2R,4aS,6aS,6aS,14aS,14bR)-8-(5-fluoro-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid?
(2R,4aS,6aS,6aS,14aS,14bR)-8-(5-fluoro-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid has a molecular weight of 571.73 g/mol, XLogP of 8.55, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aS,6aS,14aS,14bR)-8-(5-fluoro-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 165413860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).