(10S,13R,21S)-13-(2-oxo-3-thiophen-2-ylpropyl)-10-propan-2-yl-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

C42H33N5O5S — CID 59163047

IUPAC(10S,13R,21S)-13-(2-oxo-3-thiophen-2-ylpropyl)-10-propan-2-yl-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(CC(=O)Cc2cccs2)Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc1oc24
InChIInChI=1S/C42H33N5O5S/c1-20(2)34-40-46-36-37(52-40)42-28-9-3-8-26(25-7-4-10-30-33(25)27(18-43-30)32-19-44-39(36)50-32)35(28)47-41(42)51-31-12-11-21(15-29(31)42)14-22(38(49)45-34)16-23(48)17-24-6-5-13-53-24/h3-13,15,18-20,22,34,41,43,47H,14,16-17H2,1-2H3,(H,45,49)
InChIKeyWOUZWSQKTIDGPJ-UHFFFAOYSA-N
MW719.82 g/mol
LogP8.19
Rot. Bonds5

About (10S,13R,21S)-13-(2-oxo-3-thiophen-2-ylpropyl)-10-propan-2-yl-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,13R,21S)-13-(2-oxo-3-thiophen-2-ylpropyl)-10-propan-2-yl-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 59163047) has the molecular formula C42H33N5O5S and a molecular weight of 719.82 g/mol. Its IUPAC name is (10S,13R,21S)-13-(2-oxo-3-thiophen-2-ylpropyl)-10-propan-2-yl-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,13R,21S)-13-(2-oxo-3-thiophen-2-ylpropyl)-10-propan-2-yl-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 CID59163047
Molecular FormulaC42H33N5O5S
Molecular Weight719.82 g/mol
Exact Mass719.22
IUPAC Name(10S,13R,21S)-13-(2-oxo-3-thiophen-2-ylpropyl)-10-propan-2-yl-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(CC(=O)Cc2cccs2)Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc1oc24
InChIInChI=1S/C42H33N5O5S/c1-20(2)34-40-46-36-37(52-40)42-28-9-3-8-26(25-7-4-10-30-33(25)27(18-43-30)32-19-44-39(36)50-32)35(28)47-41(42)51-31-12-11-21(15-29(31)42)14-22(38(49)45-34)16-23(48)17-24-6-5-13-53-24/h3-13,15,18-20,22,34,41,43,47H,14,16-17H2,1-2H3,(H,45,49)
InChIKeyWOUZWSQKTIDGPJ-UHFFFAOYSA-N
XLogP8.19
TPSA135.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.82
LogP ≤ 58.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (10S,13R,21S)-13-(2-oxo-3-thiophen-2-ylpropyl)-10-propan-2-yl-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

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Frequently Asked Questions

What is the IUPAC name of (10S,13R,21S)-13-(2-oxo-3-thiophen-2-ylpropyl)-10-propan-2-yl-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,13R,21S)-13-(2-oxo-3-thiophen-2-ylpropyl)-10-propan-2-yl-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 59163047) is (10S,13R,21S)-13-(2-oxo-3-thiophen-2-ylpropyl)-10-propan-2-yl-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,13R,21S)-13-(2-oxo-3-thiophen-2-ylpropyl)-10-propan-2-yl-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,13R,21S)-13-(2-oxo-3-thiophen-2-ylpropyl)-10-propan-2-yl-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(CC(=O)Cc2cccs2)Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc1oc24.
What is the InChIKey of (10S,13R,21S)-13-(2-oxo-3-thiophen-2-ylpropyl)-10-propan-2-yl-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 WOUZWSQKTIDGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N5O5S/c1-20(2)34-40-46-36-37(52-40)42-28-9-3-8-26(25-7-4-10-30-33(25)27(18-43-30)32-19-44-39(36)50-32)35(28)47-41(42)51-31-12-11-21(15-29(31)42)14-22(38(49)45-34)16-23(48)17-24-6-5-13-53-24/h3-13,15,18-20,22,34,41,43,47H,14,16-17H2,1-2H3,(H,45,49).
What are the key properties of (10S,13R,21S)-13-(2-oxo-3-thiophen-2-ylpropyl)-10-propan-2-yl-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,13R,21S)-13-(2-oxo-3-thiophen-2-ylpropyl)-10-propan-2-yl-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 719.82 g/mol, XLogP of 8.19, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13R,21S)-13-(2-oxo-3-thiophen-2-ylpropyl)-10-propan-2-yl-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 59163047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).