(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

C38H57N3O2 — CID 129072373

IUPAC(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
SMILESCc1nc(N2CCCCC2)c2c(n1)C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]1(C)C2
InChIInChI=1S/C38H57N3O2/c1-23-14-17-38(33(42)43)19-18-36(7)27(30(38)24(23)2)12-13-29-35(6)22-26-31(34(4,5)28(35)15-16-37(29,36)8)39-25(3)40-32(26)41-20-10-9-11-21-41/h12,23-24,28-30H,9-11,13-22H2,1-8H3,(H,42,43)/t23-,24+,28+,29-,30+,35+,36-,37-,38+/m1/s1
InChIKeyQGDIHYDNFPNNKM-SNJGQZPMSA-N
MW587.89 g/mol
LogP8.53
Rot. Bonds2

About (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

(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 (PubChem CID 129072373) has the molecular formula C38H57N3O2 and a molecular weight of 587.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129072373
Molecular FormulaC38H57N3O2
Molecular Weight587.89 g/mol
Exact Mass587.45
IUPAC Name(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
SMILESCc1nc(N2CCCCC2)c2c(n1)C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]1(C)C2
InChIInChI=1S/C38H57N3O2/c1-23-14-17-38(33(42)43)19-18-36(7)27(30(38)24(23)2)12-13-29-35(6)22-26-31(34(4,5)28(35)15-16-37(29,36)8)39-25(3)40-32(26)41-20-10-9-11-21-41/h12,23-24,28-30H,9-11,13-22H2,1-8H3,(H,42,43)/t23-,24+,28+,29-,30+,35+,36-,37-,38+/m1/s1
InChIKeyQGDIHYDNFPNNKM-SNJGQZPMSA-N
XLogP8.53
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.89
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 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 (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-pyrrolidin-1-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate
CID 174174749
(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,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
1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
CID 142335762
(1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-5-(2-morpholin-4-ylethylamino)-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 129072317
(1S,2S,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-dihydroxy-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 102286727
(1R,2R,4aR,6aS,6aS,6bS,8aR,10R,12aR,14bR)-10-hydroxy-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 6604209
(1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bR)-10,11-dihydroxy-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 97041978
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
(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-acetyloxy-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 15917992

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(N2CCCCC2)c2c(n1)C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@@H](C)[C@H](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,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?
The InChIKey is QGDIHYDNFPNNKM-SNJGQZPMSA-N. The full InChI is InChI=1S/C38H57N3O2/c1-23-14-17-38(33(42)43)19-18-36(7)27(30(38)24(23)2)12-13-29-35(6)22-26-31(34(4,5)28(35)15-16-37(29,36)8)39-25(3)40-32(26)41-20-10-9-11-21-41/h12,23-24,28-30H,9-11,13-22H2,1-8H3,(H,42,43)/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)-2,7,10,10,14,15,21,22-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?
(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 has a molecular weight of 587.89 g/mol, XLogP of 8.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129072373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).