17-chloro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid

C33H35ClN6O3S2 — CID 168800885

IUPAC17-chloro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid
SMILESCc1[nH]nc2c1-c1c(Cl)ccc3c(c(C(=O)O)n(C)c13)CCCOc1cc(cc3c1NCCC3)SCc1cc(nn1C)CSC2
InChIInChI=1S/C33H35ClN6O3S2/c1-18-28-26(37-36-18)17-44-15-20-13-21(40(3)38-20)16-45-22-12-19-6-4-10-35-30(19)27(14-22)43-11-5-7-23-24-8-9-25(34)29(28)31(24)39(2)32(23)33(41)42/h8-9,12-14,35H,4-7,10-11,15-17H2,1-3H3,(H,36,37)(H,41,42)
InChIKeyRQAYPAICAMDQBI-UHFFFAOYSA-N
MW663.27 g/mol
LogP7.37
Rot. Bonds1

About 17-chloro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid

17-chloro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid (PubChem CID 168800885) has the molecular formula C33H35ClN6O3S2 and a molecular weight of 663.27 g/mol. Its IUPAC name is 17-chloro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid.

Molecular Properties

Compound Name17-chloro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid
PubChem CID168800885
Molecular FormulaC33H35ClN6O3S2
Molecular Weight663.27 g/mol
Exact Mass662.19
IUPAC Name17-chloro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid
SMILESCc1[nH]nc2c1-c1c(Cl)ccc3c(c(C(=O)O)n(C)c13)CCCOc1cc(cc3c1NCCC3)SCc1cc(nn1C)CSC2
InChIInChI=1S/C33H35ClN6O3S2/c1-18-28-26(37-36-18)17-44-15-20-13-21(40(3)38-20)16-45-22-12-19-6-4-10-35-30(19)27(14-22)43-11-5-7-23-24-8-9-25(34)29(28)31(24)39(2)32(23)33(41)42/h8-9,12-14,35H,4-7,10-11,15-17H2,1-3H3,(H,36,37)(H,41,42)
InChIKeyRQAYPAICAMDQBI-UHFFFAOYSA-N
XLogP7.37
TPSA109.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.27
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 17-chloro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-chloro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid?
The IUPAC name of 17-chloro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid (CID 168800885) is 17-chloro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid.
What is the SMILES notation for 17-chloro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid?
The canonical SMILES for 17-chloro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid is Cc1[nH]nc2c1-c1c(Cl)ccc3c(c(C(=O)O)n(C)c13)CCCOc1cc(cc3c1NCCC3)SCc1cc(nn1C)CSC2.
What is the InChIKey of 17-chloro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid?
The InChIKey is RQAYPAICAMDQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN6O3S2/c1-18-28-26(37-36-18)17-44-15-20-13-21(40(3)38-20)16-45-22-12-19-6-4-10-35-30(19)27(14-22)43-11-5-7-23-24-8-9-25(34)29(28)31(24)39(2)32(23)33(41)42/h8-9,12-14,35H,4-7,10-11,15-17H2,1-3H3,(H,36,37)(H,41,42).
What are the key properties of 17-chloro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid?
17-chloro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid has a molecular weight of 663.27 g/mol, XLogP of 7.37, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 17-chloro-5,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22,31-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid is sourced from PubChem (CID 168800885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).