(1R,2R,14R,17R,18R,21S,24R,25R,26R)-9-fluoro-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid

C36H48FNO2 — CID 44579788

IUPAC(1R,2R,14R,17R,18R,21S,24R,25R,26R)-9-fluoro-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c([nH]c7c(F)cccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C36H48FNO2/c1-20(2)21-13-16-36(31(39)40)18-17-34(6)24(28(21)36)11-12-27-33(5)19-23-22-9-8-10-25(37)29(22)38-30(23)32(3,4)26(33)14-15-35(27,34)7/h8-10,21,24,26-28,38H,1,11-19H2,2-7H3,(H,39,40)/t21-,24+,26-,27+,28+,33-,34+,35+,36-/m0/s1
InChIKeyZMIPZXKPJKPDFA-QBSRXWQJSA-N
MW545.78 g/mol
LogP9.06
Rot. Bonds2

About (1R,2R,14R,17R,18R,21S,24R,25R,26R)-9-fluoro-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid

(1R,2R,14R,17R,18R,21S,24R,25R,26R)-9-fluoro-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid (PubChem CID 44579788) has the molecular formula C36H48FNO2 and a molecular weight of 545.78 g/mol. Its IUPAC name is (1R,2R,14R,17R,18R,21S,24R,25R,26R)-9-fluoro-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,14R,17R,18R,21S,24R,25R,26R)-9-fluoro-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid
PubChem CID44579788
Molecular FormulaC36H48FNO2
Molecular Weight545.78 g/mol
Exact Mass545.37
IUPAC Name(1R,2R,14R,17R,18R,21S,24R,25R,26R)-9-fluoro-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c([nH]c7c(F)cccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C36H48FNO2/c1-20(2)21-13-16-36(31(39)40)18-17-34(6)24(28(21)36)11-12-27-33(5)19-23-22-9-8-10-25(37)29(22)38-30(23)32(3,4)26(33)14-15-35(27,34)7/h8-10,21,24,26-28,38H,1,11-19H2,2-7H3,(H,39,40)/t21-,24+,26-,27+,28+,33-,34+,35+,36-/m0/s1
InChIKeyZMIPZXKPJKPDFA-QBSRXWQJSA-N
XLogP9.06
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.78
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2R,14R,17R,18R,21S,24R,25R,26R)-9-fluoro-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,14R,17R,18R,21S,24R,25R,26R)-9-fluoro-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid?
The IUPAC name of (1R,2R,14R,17R,18R,21S,24R,25R,26R)-9-fluoro-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid (CID 44579788) is (1R,2R,14R,17R,18R,21S,24R,25R,26R)-9-fluoro-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid.
What is the SMILES notation for (1R,2R,14R,17R,18R,21S,24R,25R,26R)-9-fluoro-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid?
The canonical SMILES for (1R,2R,14R,17R,18R,21S,24R,25R,26R)-9-fluoro-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c([nH]c7c(F)cccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,2R,14R,17R,18R,21S,24R,25R,26R)-9-fluoro-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid?
The InChIKey is ZMIPZXKPJKPDFA-QBSRXWQJSA-N. The full InChI is InChI=1S/C36H48FNO2/c1-20(2)21-13-16-36(31(39)40)18-17-34(6)24(28(21)36)11-12-27-33(5)19-23-22-9-8-10-25(37)29(22)38-30(23)32(3,4)26(33)14-15-35(27,34)7/h8-10,21,24,26-28,38H,1,11-19H2,2-7H3,(H,39,40)/t21-,24+,26-,27+,28+,33-,34+,35+,36-/m0/s1.
What are the key properties of (1R,2R,14R,17R,18R,21S,24R,25R,26R)-9-fluoro-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid?
(1R,2R,14R,17R,18R,21S,24R,25R,26R)-9-fluoro-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid has a molecular weight of 545.78 g/mol, XLogP of 9.06, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,14R,17R,18R,21S,24R,25R,26R)-9-fluoro-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid is sourced from PubChem (CID 44579788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).