(10S,13S,21S)-10-propan-2-yl-13-(thiophen-2-ylsulfonylmethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one

C40H31N5O6S2 — CID 59162968

IUPAC(10S,13S,21S)-10-propan-2-yl-13-(thiophen-2-ylsulfonylmethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one
SMILESCC(C)C1NC(=O)C(CS(=O)(=O)c2cccs2)Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc1oc24
InChIInChI=1S/C40H31N5O6S2/c1-19(2)32-38-44-34-35(51-38)40-25-8-3-7-23(22-6-4-9-27-31(22)24(16-41-27)29-17-42-37(34)49-29)33(25)45-39(40)50-28-12-11-20(15-26(28)40)14-21(36(46)43-32)18-53(47,48)30-10-5-13-52-30/h3-13,15-17,19,21,32,39,41,45H,14,18H2,1-2H3,(H,43,46)
InChIKeyCITLDLPPGRZTKW-UHFFFAOYSA-N
MW741.85 g/mol
LogP7.46
Rot. Bonds4

About (10S,13S,21S)-10-propan-2-yl-13-(thiophen-2-ylsulfonylmethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one

(10S,13S,21S)-10-propan-2-yl-13-(thiophen-2-ylsulfonylmethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one (PubChem CID 59162968) has the molecular formula C40H31N5O6S2 and a molecular weight of 741.85 g/mol. Its IUPAC name is (10S,13S,21S)-10-propan-2-yl-13-(thiophen-2-ylsulfonylmethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one.

Molecular Properties

Compound Name(10S,13S,21S)-10-propan-2-yl-13-(thiophen-2-ylsulfonylmethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one
PubChem CID59162968
Molecular FormulaC40H31N5O6S2
Molecular Weight741.85 g/mol
Exact Mass741.17
IUPAC Name(10S,13S,21S)-10-propan-2-yl-13-(thiophen-2-ylsulfonylmethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one
SMILESCC(C)C1NC(=O)C(CS(=O)(=O)c2cccs2)Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc1oc24
InChIInChI=1S/C40H31N5O6S2/c1-19(2)32-38-44-34-35(51-38)40-25-8-3-7-23(22-6-4-9-27-31(22)24(16-41-27)29-17-42-37(34)49-29)33(25)45-39(40)50-28-12-11-20(15-26(28)40)14-21(36(46)43-32)18-53(47,48)30-10-5-13-52-30/h3-13,15-17,19,21,32,39,41,45H,14,18H2,1-2H3,(H,43,46)
InChIKeyCITLDLPPGRZTKW-UHFFFAOYSA-N
XLogP7.46
TPSA152.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.85
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (10S,13S,21S)-10-propan-2-yl-13-(thiophen-2-ylsulfonylmethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (10S,13S,21S)-10-propan-2-yl-13-(thiophen-2-ylsulfonylmethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one?
The IUPAC name of (10S,13S,21S)-10-propan-2-yl-13-(thiophen-2-ylsulfonylmethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one (CID 59162968) is (10S,13S,21S)-10-propan-2-yl-13-(thiophen-2-ylsulfonylmethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one.
What is the SMILES notation for (10S,13S,21S)-10-propan-2-yl-13-(thiophen-2-ylsulfonylmethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one?
The canonical SMILES for (10S,13S,21S)-10-propan-2-yl-13-(thiophen-2-ylsulfonylmethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one is CC(C)C1NC(=O)C(CS(=O)(=O)c2cccs2)Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc1oc24.
What is the InChIKey of (10S,13S,21S)-10-propan-2-yl-13-(thiophen-2-ylsulfonylmethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one?
The InChIKey is CITLDLPPGRZTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31N5O6S2/c1-19(2)32-38-44-34-35(51-38)40-25-8-3-7-23(22-6-4-9-27-31(22)24(16-41-27)29-17-42-37(34)49-29)33(25)45-39(40)50-28-12-11-20(15-26(28)40)14-21(36(46)43-32)18-53(47,48)30-10-5-13-52-30/h3-13,15-17,19,21,32,39,41,45H,14,18H2,1-2H3,(H,43,46).
What are the key properties of (10S,13S,21S)-10-propan-2-yl-13-(thiophen-2-ylsulfonylmethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one?
(10S,13S,21S)-10-propan-2-yl-13-(thiophen-2-ylsulfonylmethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one has a molecular weight of 741.85 g/mol, XLogP of 7.46, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,21S)-10-propan-2-yl-13-(thiophen-2-ylsulfonylmethyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one is sourced from PubChem (CID 59162968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).