(1R,2S,13R,14R,17R,18S,21R,24R,25S,26R)-2,13,17,18,21,24,25-heptamethyl-29-oxo-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-13-carboxylic acid

C36H47NO3 — CID 118728765

IUPAC(1R,2S,13R,14R,17R,18S,21R,24R,25S,26R)-2,13,17,18,21,24,25-heptamethyl-29-oxo-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-13-carboxylic acid
SMILESC[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)Cc6c([nH]c7ccccc67)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C36H47NO3/c1-20-12-14-32(3)16-17-34(5)24(28(32)21(20)2)18-26(38)29-33(4)19-23-22-10-8-9-11-25(22)37-30(23)36(7,31(39)40)27(33)13-15-35(29,34)6/h8-11,18,20-21,27-29,37H,12-17,19H2,1-7H3,(H,39,40)/t20-,21+,27-,28+,29-,32-,33+,34-,35-,36-/m1/s1
InChIKeyKIJYCTLSNCDETR-FWRSMMFTSA-N
MW541.78 g/mol
LogP8.10
Rot. Bonds1

About (1R,2S,13R,14R,17R,18S,21R,24R,25S,26R)-2,13,17,18,21,24,25-heptamethyl-29-oxo-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-13-carboxylic acid

(1R,2S,13R,14R,17R,18S,21R,24R,25S,26R)-2,13,17,18,21,24,25-heptamethyl-29-oxo-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-13-carboxylic acid (PubChem CID 118728765) has the molecular formula C36H47NO3 and a molecular weight of 541.78 g/mol. Its IUPAC name is (1R,2S,13R,14R,17R,18S,21R,24R,25S,26R)-2,13,17,18,21,24,25-heptamethyl-29-oxo-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-13-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,13R,14R,17R,18S,21R,24R,25S,26R)-2,13,17,18,21,24,25-heptamethyl-29-oxo-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-13-carboxylic acid
PubChem CID118728765
Molecular FormulaC36H47NO3
Molecular Weight541.78 g/mol
Exact Mass541.36
IUPAC Name(1R,2S,13R,14R,17R,18S,21R,24R,25S,26R)-2,13,17,18,21,24,25-heptamethyl-29-oxo-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-13-carboxylic acid
SMILESC[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)Cc6c([nH]c7ccccc67)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C36H47NO3/c1-20-12-14-32(3)16-17-34(5)24(28(32)21(20)2)18-26(38)29-33(4)19-23-22-10-8-9-11-25(22)37-30(23)36(7,31(39)40)27(33)13-15-35(29,34)6/h8-11,18,20-21,27-29,37H,12-17,19H2,1-7H3,(H,39,40)/t20-,21+,27-,28+,29-,32-,33+,34-,35-,36-/m1/s1
InChIKeyKIJYCTLSNCDETR-FWRSMMFTSA-N
XLogP8.10
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.78
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2S,13R,14R,17R,18S,21R,24R,25S,26R)-2,13,17,18,21,24,25-heptamethyl-29-oxo-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-13-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,13R,14R,17R,18S,21R,24R,25S,26R)-2,13,17,18,21,24,25-heptamethyl-29-oxo-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-13-carboxylic acid?
The IUPAC name of (1R,2S,13R,14R,17R,18S,21R,24R,25S,26R)-2,13,17,18,21,24,25-heptamethyl-29-oxo-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-13-carboxylic acid (CID 118728765) is (1R,2S,13R,14R,17R,18S,21R,24R,25S,26R)-2,13,17,18,21,24,25-heptamethyl-29-oxo-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-13-carboxylic acid.
What is the SMILES notation for (1R,2S,13R,14R,17R,18S,21R,24R,25S,26R)-2,13,17,18,21,24,25-heptamethyl-29-oxo-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-13-carboxylic acid?
The canonical SMILES for (1R,2S,13R,14R,17R,18S,21R,24R,25S,26R)-2,13,17,18,21,24,25-heptamethyl-29-oxo-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-13-carboxylic acid is C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)Cc6c([nH]c7ccccc67)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of (1R,2S,13R,14R,17R,18S,21R,24R,25S,26R)-2,13,17,18,21,24,25-heptamethyl-29-oxo-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-13-carboxylic acid?
The InChIKey is KIJYCTLSNCDETR-FWRSMMFTSA-N. The full InChI is InChI=1S/C36H47NO3/c1-20-12-14-32(3)16-17-34(5)24(28(32)21(20)2)18-26(38)29-33(4)19-23-22-10-8-9-11-25(22)37-30(23)36(7,31(39)40)27(33)13-15-35(29,34)6/h8-11,18,20-21,27-29,37H,12-17,19H2,1-7H3,(H,39,40)/t20-,21+,27-,28+,29-,32-,33+,34-,35-,36-/m1/s1.
What are the key properties of (1R,2S,13R,14R,17R,18S,21R,24R,25S,26R)-2,13,17,18,21,24,25-heptamethyl-29-oxo-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-13-carboxylic acid?
(1R,2S,13R,14R,17R,18S,21R,24R,25S,26R)-2,13,17,18,21,24,25-heptamethyl-29-oxo-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-13-carboxylic acid has a molecular weight of 541.78 g/mol, XLogP of 8.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,13R,14R,17R,18S,21R,24R,25S,26R)-2,13,17,18,21,24,25-heptamethyl-29-oxo-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-13-carboxylic acid is sourced from PubChem (CID 118728765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).