(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

C43H53NO3 — CID 129072408

IUPAC(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
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(nc7ccccc7c6Oc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C43H53NO3/c1-26-19-22-43(38(45)46)24-23-41(6)31(35(43)27(26)2)17-18-34-40(5)25-30-36(47-28-13-9-8-10-14-28)29-15-11-12-16-32(29)44-37(30)39(3,4)33(40)20-21-42(34,41)7/h8-17,26-27,33-35H,18-25H2,1-7H3,(H,45,46)/t26-,27+,33+,34-,35+,40+,41-,42-,43+/m1/s1
InChIKeyHXJFEESWWQPNRB-YSWRJRSPSA-N
MW631.90 g/mol
LogP10.78
Rot. Bonds3

About (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

(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 (PubChem CID 129072408) has the molecular formula C43H53NO3 and a molecular weight of 631.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129072408
Molecular FormulaC43H53NO3
Molecular Weight631.90 g/mol
Exact Mass631.40
IUPAC Name(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
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(nc7ccccc7c6Oc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C43H53NO3/c1-26-19-22-43(38(45)46)24-23-41(6)31(35(43)27(26)2)17-18-34-40(5)25-30-36(47-28-13-9-8-10-14-28)29-15-11-12-16-32(29)44-37(30)39(3,4)33(40)20-21-42(34,41)7/h8-17,26-27,33-35H,18-25H2,1-7H3,(H,45,46)/t26-,27+,33+,34-,35+,40+,41-,42-,43+/m1/s1
InChIKeyHXJFEESWWQPNRB-YSWRJRSPSA-N
XLogP10.78
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.90
LogP ≤ 510.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (1R,2R,15R,18R,19S,22S,25R,26S,27S)-5-chloro-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylate
CID 129072442
(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
(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
(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
(1R,2S,4aR,6aS,6aR,6bS,8aS,12aS,14bR)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 154828496
(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
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
(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
(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
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
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
(1R,2R,15R,18R,19S,22S,25R,26S,27S)-2,14,14,18,19,25,26-heptamethyl-N-(2-piperidin-1-ylethyl)-5,12-diazaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxamide
CID 90681539

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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(nc7ccccc7c6Oc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of (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?
The InChIKey is HXJFEESWWQPNRB-YSWRJRSPSA-N. The full InChI is InChI=1S/C43H53NO3/c1-26-19-22-43(38(45)46)24-23-41(6)31(35(43)27(26)2)17-18-34-40(5)25-30-36(47-28-13-9-8-10-14-28)29-15-11-12-16-32(29)44-37(30)39(3,4)33(40)20-21-42(34,41)7/h8-17,26-27,33-35H,18-25H2,1-7H3,(H,45,46)/t26-,27+,33+,34-,35+,40+,41-,42-,43+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 631.90 g/mol, XLogP of 10.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129072408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).