(1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-phenyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid

C38H50N2O2 — CID 129072419

IUPAC(1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-phenyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-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)Cc6cnc(-c7ccccc7)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C38H50N2O2/c1-23-15-18-38(33(41)42)20-19-36(6)27(30(38)24(23)2)13-14-29-35(5)21-26-22-39-32(25-11-9-8-10-12-25)40-31(26)34(3,4)28(35)16-17-37(29,36)7/h8-13,22-24,28-30H,14-21H2,1-7H3,(H,41,42)/t23-,24+,28+,29-,30+,35+,36-,37-,38+/m1/s1
InChIKeyQHCXIPFAWHJFBC-SNJGQZPMSA-N
MW566.83 g/mol
LogP8.90
Rot. Bonds2

About (1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-phenyl-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,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-phenyl-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 129072419) has the molecular formula C38H50N2O2 and a molecular weight of 566.83 g/mol. Its IUPAC name is (1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-phenyl-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,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-phenyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid
PubChem CID129072419
Molecular FormulaC38H50N2O2
Molecular Weight566.83 g/mol
Exact Mass566.39
IUPAC Name(1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-phenyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-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)Cc6cnc(-c7ccccc7)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C38H50N2O2/c1-23-15-18-38(33(41)42)20-19-36(6)27(30(38)24(23)2)13-14-29-35(5)21-26-22-39-32(25-11-9-8-10-12-25)40-31(26)34(3,4)28(35)16-17-37(29,36)7/h8-13,22-24,28-30H,14-21H2,1-7H3,(H,41,42)/t23-,24+,28+,29-,30+,35+,36-,37-,38+/m1/s1
InChIKeyQHCXIPFAWHJFBC-SNJGQZPMSA-N
XLogP8.90
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.83
LogP ≤ 58.90
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,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-phenyl-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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Related Compounds

benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-7-cyclopropyl-2,10,10,14,15,21,22-heptamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate
CID 174174655
(1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-oxo-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),7,24-triene-18-carboxylic acid
CID 137241305
6-carbamoyl-7-chloro-2,10,10,14,15,21,22-heptamethyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid
CID 135359054
(1R,2S,5S,8R,9S,10S,14R,15R,23R)-1,2,8,9,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 90681552
(1R,2R,15R,18R,19S,22S,25R,26S,27S)-2,14,14,18,19,25,26-heptamethyl-5-phenoxy-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylic acid
CID 129072408
benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-morpholin-4-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate
CID 174174783
(1R,2S,5S,15R)-18-amino-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;methane
CID 158452031
(1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-piperidin-1-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylic acid
CID 129072373
(1S,2R,4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-11-(hydroxymethylidene)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 71454700
2,10,10,14,15,21,22-heptamethyl-5-oxo-7-sulfanylidene-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),24-diene-18-carboxylic acid
CID 118609472
(1S,2R,4aS,6aS,6bR,12aS,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 144917804
benzyl (1R,2R,11R,14R,15S,18S,21R,22S,23S)-5-methoxy-2,10,10,14,15,21,22-heptamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate
CID 129072318

Frequently Asked Questions

What is the IUPAC name of (1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-phenyl-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,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-phenyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid (CID 129072419) is (1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-phenyl-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,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-phenyl-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,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-phenyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-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)Cc6cnc(-c7ccccc7)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of (1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-phenyl-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 QHCXIPFAWHJFBC-SNJGQZPMSA-N. The full InChI is InChI=1S/C38H50N2O2/c1-23-15-18-38(33(41)42)20-19-36(6)27(30(38)24(23)2)13-14-29-35(5)21-26-22-39-32(25-11-9-8-10-12-25)40-31(26)34(3,4)28(35)16-17-37(29,36)7/h8-13,22-24,28-30H,14-21H2,1-7H3,(H,41,42)/t23-,24+,28+,29-,30+,35+,36-,37-,38+/m1/s1.
What are the key properties of (1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-phenyl-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,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-phenyl-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 566.83 g/mol, XLogP of 8.90, 2 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,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-phenyl-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 129072419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).