(1R,2R,11R,14R,15S,18S,23S)-2,7,10,10,14,15,21,21-octamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid

C33H48N2O2 — CID 45482901

IUPAC(1R,2R,11R,14R,15S,18S,23S)-2,7,10,10,14,15,21,21-octamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid
SMILESCc1ncc2c(n1)C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]1(C)C2
InChIInChI=1S/C33H48N2O2/c1-20-34-19-21-17-30(6)24(29(4,5)26(21)35-20)11-12-32(8)25(30)10-9-22-23-18-28(2,3)13-15-33(23,27(36)37)16-14-31(22,32)7/h9,19,23-25H,10-18H2,1-8H3,(H,36,37)/t23-,24-,25+,30-,31+,32+,33-/m0/s1
InChIKeyFSYDZDCJQMTWMA-CEJXBKOESA-N
MW504.76 g/mol
LogP7.69
Rot. Bonds1

About (1R,2R,11R,14R,15S,18S,23S)-2,7,10,10,14,15,21,21-octamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid

(1R,2R,11R,14R,15S,18S,23S)-2,7,10,10,14,15,21,21-octamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid (PubChem CID 45482901) has the molecular formula C33H48N2O2 and a molecular weight of 504.76 g/mol. Its IUPAC name is (1R,2R,11R,14R,15S,18S,23S)-2,7,10,10,14,15,21,21-octamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,11R,14R,15S,18S,23S)-2,7,10,10,14,15,21,21-octamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid
PubChem CID45482901
Molecular FormulaC33H48N2O2
Molecular Weight504.76 g/mol
Exact Mass504.37
IUPAC Name(1R,2R,11R,14R,15S,18S,23S)-2,7,10,10,14,15,21,21-octamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid
SMILESCc1ncc2c(n1)C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]1(C)C2
InChIInChI=1S/C33H48N2O2/c1-20-34-19-21-17-30(6)24(29(4,5)26(21)35-20)11-12-32(8)25(30)10-9-22-23-18-28(2,3)13-15-33(23,27(36)37)16-14-31(22,32)7/h9,19,23-25H,10-18H2,1-8H3,(H,36,37)/t23-,24-,25+,30-,31+,32+,33-/m0/s1
InChIKeyFSYDZDCJQMTWMA-CEJXBKOESA-N
XLogP7.69
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.76
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,11R,14R,15S,18S,23S)-2,7,10,10,14,15,21,21-octamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,11R,14R,15S,18S,23S)-2,7,10,10,14,15,21,21-octamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid?
The IUPAC name of (1R,2R,11R,14R,15S,18S,23S)-2,7,10,10,14,15,21,21-octamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid (CID 45482901) is (1R,2R,11R,14R,15S,18S,23S)-2,7,10,10,14,15,21,21-octamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid.
What is the SMILES notation for (1R,2R,11R,14R,15S,18S,23S)-2,7,10,10,14,15,21,21-octamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid?
The canonical SMILES for (1R,2R,11R,14R,15S,18S,23S)-2,7,10,10,14,15,21,21-octamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid is Cc1ncc2c(n1)C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]1(C)C2.
What is the InChIKey of (1R,2R,11R,14R,15S,18S,23S)-2,7,10,10,14,15,21,21-octamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid?
The InChIKey is FSYDZDCJQMTWMA-CEJXBKOESA-N. The full InChI is InChI=1S/C33H48N2O2/c1-20-34-19-21-17-30(6)24(29(4,5)26(21)35-20)11-12-32(8)25(30)10-9-22-23-18-28(2,3)13-15-33(23,27(36)37)16-14-31(22,32)7/h9,19,23-25H,10-18H2,1-8H3,(H,36,37)/t23-,24-,25+,30-,31+,32+,33-/m0/s1.
What are the key properties of (1R,2R,11R,14R,15S,18S,23S)-2,7,10,10,14,15,21,21-octamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid?
(1R,2R,11R,14R,15S,18S,23S)-2,7,10,10,14,15,21,21-octamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid has a molecular weight of 504.76 g/mol, XLogP of 7.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,11R,14R,15S,18S,23S)-2,7,10,10,14,15,21,21-octamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid is sourced from PubChem (CID 45482901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).