(1R,2R,11R,14R,15S,18S,21S,22R,23S)-21-ethyl-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

C34H50N2O3S — CID 129072453

IUPAC(1R,2R,11R,14R,15S,18S,21S,22R,23S)-21-ethyl-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
SMILESCC[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c(=S)[nH]c6=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C
InChIInChI=1S/C34H50N2O3S/c1-9-30(5)14-16-34(27(38)39)17-15-32(7)21(24(34)19(30)2)10-11-23-31(6)18-20-25(35-28(40)36-26(20)37)29(3,4)22(31)12-13-33(23,32)8/h10,19,22-24H,9,11-18H2,1-8H3,(H,38,39)(H2,35,36,37,40)/t19-,22+,23-,24+,30+,31+,32-,33-,34+/m1/s1
InChIKeyGZQVVPVFJJSELU-PHULTYCBSA-N
MW566.85 g/mol
LogP7.97
Rot. Bonds2

About (1R,2R,11R,14R,15S,18S,21S,22R,23S)-21-ethyl-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

(1R,2R,11R,14R,15S,18S,21S,22R,23S)-21-ethyl-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 (PubChem CID 129072453) has the molecular formula C34H50N2O3S and a molecular weight of 566.85 g/mol. Its IUPAC name is (1R,2R,11R,14R,15S,18S,21S,22R,23S)-21-ethyl-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.

Molecular Properties

Compound Name(1R,2R,11R,14R,15S,18S,21S,22R,23S)-21-ethyl-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
PubChem CID129072453
Molecular FormulaC34H50N2O3S
Molecular Weight566.85 g/mol
Exact Mass566.35
IUPAC Name(1R,2R,11R,14R,15S,18S,21S,22R,23S)-21-ethyl-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
SMILESCC[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c(=S)[nH]c6=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C
InChIInChI=1S/C34H50N2O3S/c1-9-30(5)14-16-34(27(38)39)17-15-32(7)21(24(34)19(30)2)10-11-23-31(6)18-20-25(35-28(40)36-26(20)37)29(3,4)22(31)12-13-33(23,32)8/h10,19,22-24H,9,11-18H2,1-8H3,(H,38,39)(H2,35,36,37,40)/t19-,22+,23-,24+,30+,31+,32-,33-,34+/m1/s1
InChIKeyGZQVVPVFJJSELU-PHULTYCBSA-N
XLogP7.97
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.85
LogP ≤ 57.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,11R,14R,15S,18S,21S,22R,23S)-21-ethyl-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 with MolForge

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Related Compounds

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
(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,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
(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,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
bis((1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-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 158665005
(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,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
(1S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-carboxyphenyl)-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 67952653
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,11R,14R,15S,18S,21S,22R,23S)-21-ethyl-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?
The IUPAC name of (1R,2R,11R,14R,15S,18S,21S,22R,23S)-21-ethyl-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 129072453) is (1R,2R,11R,14R,15S,18S,21S,22R,23S)-21-ethyl-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.
What is the SMILES notation for (1R,2R,11R,14R,15S,18S,21S,22R,23S)-21-ethyl-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?
The canonical SMILES for (1R,2R,11R,14R,15S,18S,21S,22R,23S)-21-ethyl-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 is CC[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c(=S)[nH]c6=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C.
What is the InChIKey of (1R,2R,11R,14R,15S,18S,21S,22R,23S)-21-ethyl-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?
The InChIKey is GZQVVPVFJJSELU-PHULTYCBSA-N. The full InChI is InChI=1S/C34H50N2O3S/c1-9-30(5)14-16-34(27(38)39)17-15-32(7)21(24(34)19(30)2)10-11-23-31(6)18-20-25(35-28(40)36-26(20)37)29(3,4)22(31)12-13-33(23,32)8/h10,19,22-24H,9,11-18H2,1-8H3,(H,38,39)(H2,35,36,37,40)/t19-,22+,23-,24+,30+,31+,32-,33-,34+/m1/s1.
What are the key properties of (1R,2R,11R,14R,15S,18S,21S,22R,23S)-21-ethyl-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?
(1R,2R,11R,14R,15S,18S,21S,22R,23S)-21-ethyl-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 has a molecular weight of 566.85 g/mol, XLogP of 7.97, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,11R,14R,15S,18S,21S,22R,23S)-21-ethyl-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 is sourced from PubChem (CID 129072453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).