(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-7-nitro-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

About (1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-7-nitro-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,26S)-2,13,13,17,18,24,24-heptamethyl-7-nitro-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 42644185) has the molecular formula C36H48N2O4 and a molecular weight of 572.79 g/mol. Its IUPAC name is (1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-7-nitro-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,26S)-2,13,13,17,18,24,24-heptamethyl-7-nitro-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	42644185
Molecular Formula	C36H48N2O4
Molecular Weight	572.79 g/mol
Exact Mass	572.36
IUPAC Name	(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-7-nitro-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
SMILES	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccc([N+](=O)[O-])cc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChI	InChI=1S/C36H48N2O4/c1-31(2)14-16-36(30(39)40)17-15-34(6)24(25(36)20-31)9-11-28-33(5)19-23-22-18-21(38(41)42)8-10-26(22)37-29(23)32(3,4)27(33)12-13-35(28,34)7/h8-10,18,25,27-28,37H,11-17,19-20H2,1-7H3,(H,39,40)/t25-,27-,28+,33-,34+,35+,36-/m0/s1
InChIKey	YACDXCLEAQMFQX-FDWPCWODSA-N
XLogP	8.98
TPSA	96.23 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	2
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.79
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-7-nitro-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,26S)-2,13,13,17,18,24,24-heptamethyl-7-nitro-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 42644185) is (1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-7-nitro-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,26S)-2,13,13,17,18,24,24-heptamethyl-7-nitro-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,26S)-2,13,13,17,18,24,24-heptamethyl-7-nitro-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 CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccc([N+](=O)[O-])cc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of (1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-7-nitro-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 YACDXCLEAQMFQX-FDWPCWODSA-N. The full InChI is InChI=1S/C36H48N2O4/c1-31(2)14-16-36(30(39)40)17-15-34(6)24(25(36)20-31)9-11-28-33(5)19-23-22-18-21(38(41)42)8-10-26(22)37-29(23)32(3,4)27(33)12-13-35(28,34)7/h8-10,18,25,27-28,37H,11-17,19-20H2,1-7H3,(H,39,40)/t25-,27-,28+,33-,34+,35+,36-/m0/s1.

What are the key properties of (1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-7-nitro-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,26S)-2,13,13,17,18,24,24-heptamethyl-7-nitro-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 572.79 g/mol, XLogP of 8.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-7-nitro-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 42644185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).