(1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-fluoro-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxylic acid

C36H48FNO2 — CID 118724863

IUPAC(1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-fluoro-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxylic acid
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccc(F)cc67)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C36H48FNO2/c1-20-12-15-36(31(39)40)17-16-34(6)25(29(36)21(20)2)9-11-28-33(5)19-24-23-18-22(37)8-10-26(23)38-30(24)32(3,4)27(33)13-14-35(28,34)7/h8-10,18,20-21,27-29,38H,11-17,19H2,1-7H3,(H,39,40)/t20-,21+,27+,28-,29+,33+,34-,35-,36+/m1/s1
InChIKeyYRVLCOATSWPMSU-WHYMSRAASA-N
MW545.78 g/mol
LogP9.06
Rot. Bonds1

About (1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-fluoro-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxylic acid

(1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-fluoro-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxylic acid (PubChem CID 118724863) has the molecular formula C36H48FNO2 and a molecular weight of 545.78 g/mol. Its IUPAC name is (1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-fluoro-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-fluoro-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxylic acid
PubChem CID118724863
Molecular FormulaC36H48FNO2
Molecular Weight545.78 g/mol
Exact Mass545.37
IUPAC Name(1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-fluoro-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxylic acid
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccc(F)cc67)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C36H48FNO2/c1-20-12-15-36(31(39)40)17-16-34(6)25(29(36)21(20)2)9-11-28-33(5)19-24-23-18-22(37)8-10-26(23)38-30(24)32(3,4)27(33)13-14-35(28,34)7/h8-10,18,20-21,27-29,38H,11-17,19H2,1-7H3,(H,39,40)/t20-,21+,27+,28-,29+,33+,34-,35-,36+/m1/s1
InChIKeyYRVLCOATSWPMSU-WHYMSRAASA-N
XLogP9.06
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
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,18S,21S,24R,25S,26S)-7-fluoro-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-fluoro-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxylic acid?
The IUPAC name of (1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-fluoro-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxylic acid (CID 118724863) is (1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-fluoro-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxylic acid.
What is the SMILES notation for (1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-fluoro-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxylic acid?
The canonical SMILES for (1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-fluoro-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxylic acid is C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccc(F)cc67)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of (1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-fluoro-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxylic acid?
The InChIKey is YRVLCOATSWPMSU-WHYMSRAASA-N. The full InChI is InChI=1S/C36H48FNO2/c1-20-12-15-36(31(39)40)17-16-34(6)25(29(36)21(20)2)9-11-28-33(5)19-24-23-18-22(37)8-10-26(23)38-30(24)32(3,4)27(33)13-14-35(28,34)7/h8-10,18,20-21,27-29,38H,11-17,19H2,1-7H3,(H,39,40)/t20-,21+,27+,28-,29+,33+,34-,35-,36+/m1/s1.
What are the key properties of (1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-fluoro-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxylic acid?
(1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-fluoro-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxylic acid has a molecular weight of 545.78 g/mol, XLogP of 9.06, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-fluoro-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxylic acid is sourced from PubChem (CID 118724863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).