(3S,9S,15S,17S,19S,22S,28S,34S,36S,38S)-9,15,28,34-tetramethyl-2,8,14,21,27,33-hexaoxo-16,35-dithia-1,7,13,20,26,32-hexazaheptacyclo[34.2.1.117,20.03,7.09,13.022,26.028,32]tetracontane-19,38-dicarboxylic acid

C38H54N6O10S2 — CID 15970038

IUPAC(3S,9S,15S,17S,19S,22S,28S,34S,36S,38S)-9,15,28,34-tetramethyl-2,8,14,21,27,33-hexaoxo-16,35-dithia-1,7,13,20,26,32-hexazaheptacyclo[34.2.1.117,20.03,7.09,13.022,26.028,32]tetracontane-19,38-dicarboxylic acid
SMILESC[C@@H]1S[C@H]2C[C@@H](C(=O)O)N(C2)C(=O)[C@@H]2CCCN2C(=O)[C@]2(C)CCCN2C(=O)[C@H](C)S[C@H]2C[C@@H](C(=O)O)N(C2)C(=O)[C@@H]2CCCN2C(=O)[C@]2(C)CCCN2C1=O
InChIInChI=1S/C38H54N6O10S2/c1-21-29(45)43-15-7-11-37(43,3)35(53)39-13-5-10-26(39)32(48)42-20-24(18-28(42)34(51)52)56-22(2)30(46)44-16-8-12-38(44,4)36(54)40-14-6-9-25(40)31(47)41-19-23(55-21)17-27(41)33(49)50/h21-28H,5-20H2,1-4H3,(H,49,50)(H,51,52)/t21-,22-,23-,24-,25-,26-,27-,28-,37-,38-/m0/s1
InChIKeyZKWNSWQQOHSHNU-ZWFCYBTJSA-N
MW819.02 g/mol
LogP1.10
Rot. Bonds2

About (3S,9S,15S,17S,19S,22S,28S,34S,36S,38S)-9,15,28,34-tetramethyl-2,8,14,21,27,33-hexaoxo-16,35-dithia-1,7,13,20,26,32-hexazaheptacyclo[34.2.1.117,20.03,7.09,13.022,26.028,32]tetracontane-19,38-dicarboxylic acid

(3S,9S,15S,17S,19S,22S,28S,34S,36S,38S)-9,15,28,34-tetramethyl-2,8,14,21,27,33-hexaoxo-16,35-dithia-1,7,13,20,26,32-hexazaheptacyclo[34.2.1.117,20.03,7.09,13.022,26.028,32]tetracontane-19,38-dicarboxylic acid (PubChem CID 15970038) has the molecular formula C38H54N6O10S2 and a molecular weight of 819.02 g/mol. Its IUPAC name is (3S,9S,15S,17S,19S,22S,28S,34S,36S,38S)-9,15,28,34-tetramethyl-2,8,14,21,27,33-hexaoxo-16,35-dithia-1,7,13,20,26,32-hexazaheptacyclo[34.2.1.117,20.03,7.09,13.022,26.028,32]tetracontane-19,38-dicarboxylic acid.

Molecular Properties

Compound Name(3S,9S,15S,17S,19S,22S,28S,34S,36S,38S)-9,15,28,34-tetramethyl-2,8,14,21,27,33-hexaoxo-16,35-dithia-1,7,13,20,26,32-hexazaheptacyclo[34.2.1.117,20.03,7.09,13.022,26.028,32]tetracontane-19,38-dicarboxylic acid
PubChem CID15970038
Molecular FormulaC38H54N6O10S2
Molecular Weight819.02 g/mol
Exact Mass818.33
IUPAC Name(3S,9S,15S,17S,19S,22S,28S,34S,36S,38S)-9,15,28,34-tetramethyl-2,8,14,21,27,33-hexaoxo-16,35-dithia-1,7,13,20,26,32-hexazaheptacyclo[34.2.1.117,20.03,7.09,13.022,26.028,32]tetracontane-19,38-dicarboxylic acid
SMILESC[C@@H]1S[C@H]2C[C@@H](C(=O)O)N(C2)C(=O)[C@@H]2CCCN2C(=O)[C@]2(C)CCCN2C(=O)[C@H](C)S[C@H]2C[C@@H](C(=O)O)N(C2)C(=O)[C@@H]2CCCN2C(=O)[C@]2(C)CCCN2C1=O
InChIInChI=1S/C38H54N6O10S2/c1-21-29(45)43-15-7-11-37(43,3)35(53)39-13-5-10-26(39)32(48)42-20-24(18-28(42)34(51)52)56-22(2)30(46)44-16-8-12-38(44,4)36(54)40-14-6-9-25(40)31(47)41-19-23(55-21)17-27(41)33(49)50/h21-28H,5-20H2,1-4H3,(H,49,50)(H,51,52)/t21-,22-,23-,24-,25-,26-,27-,28-,37-,38-/m0/s1
InChIKeyZKWNSWQQOHSHNU-ZWFCYBTJSA-N
XLogP1.10
TPSA196.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500819.02
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S,9S,15S,17S,19S,22S,28S,34S,36S,38S)-9,15,28,34-tetramethyl-2,8,14,21,27,33-hexaoxo-16,35-dithia-1,7,13,20,26,32-hexazaheptacyclo[34.2.1.117,20.03,7.09,13.022,26.028,32]tetracontane-19,38-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,9S,15S,17S,19S,22S,28S,34S,36S,38S)-9,15,28,34-tetramethyl-2,8,14,21,27,33-hexaoxo-16,35-dithia-1,7,13,20,26,32-hexazaheptacyclo[34.2.1.117,20.03,7.09,13.022,26.028,32]tetracontane-19,38-dicarboxylic acid?
The IUPAC name of (3S,9S,15S,17S,19S,22S,28S,34S,36S,38S)-9,15,28,34-tetramethyl-2,8,14,21,27,33-hexaoxo-16,35-dithia-1,7,13,20,26,32-hexazaheptacyclo[34.2.1.117,20.03,7.09,13.022,26.028,32]tetracontane-19,38-dicarboxylic acid (CID 15970038) is (3S,9S,15S,17S,19S,22S,28S,34S,36S,38S)-9,15,28,34-tetramethyl-2,8,14,21,27,33-hexaoxo-16,35-dithia-1,7,13,20,26,32-hexazaheptacyclo[34.2.1.117,20.03,7.09,13.022,26.028,32]tetracontane-19,38-dicarboxylic acid.
What is the SMILES notation for (3S,9S,15S,17S,19S,22S,28S,34S,36S,38S)-9,15,28,34-tetramethyl-2,8,14,21,27,33-hexaoxo-16,35-dithia-1,7,13,20,26,32-hexazaheptacyclo[34.2.1.117,20.03,7.09,13.022,26.028,32]tetracontane-19,38-dicarboxylic acid?
The canonical SMILES for (3S,9S,15S,17S,19S,22S,28S,34S,36S,38S)-9,15,28,34-tetramethyl-2,8,14,21,27,33-hexaoxo-16,35-dithia-1,7,13,20,26,32-hexazaheptacyclo[34.2.1.117,20.03,7.09,13.022,26.028,32]tetracontane-19,38-dicarboxylic acid is C[C@@H]1S[C@H]2C[C@@H](C(=O)O)N(C2)C(=O)[C@@H]2CCCN2C(=O)[C@]2(C)CCCN2C(=O)[C@H](C)S[C@H]2C[C@@H](C(=O)O)N(C2)C(=O)[C@@H]2CCCN2C(=O)[C@]2(C)CCCN2C1=O.
What is the InChIKey of (3S,9S,15S,17S,19S,22S,28S,34S,36S,38S)-9,15,28,34-tetramethyl-2,8,14,21,27,33-hexaoxo-16,35-dithia-1,7,13,20,26,32-hexazaheptacyclo[34.2.1.117,20.03,7.09,13.022,26.028,32]tetracontane-19,38-dicarboxylic acid?
The InChIKey is ZKWNSWQQOHSHNU-ZWFCYBTJSA-N. The full InChI is InChI=1S/C38H54N6O10S2/c1-21-29(45)43-15-7-11-37(43,3)35(53)39-13-5-10-26(39)32(48)42-20-24(18-28(42)34(51)52)56-22(2)30(46)44-16-8-12-38(44,4)36(54)40-14-6-9-25(40)31(47)41-19-23(55-21)17-27(41)33(49)50/h21-28H,5-20H2,1-4H3,(H,49,50)(H,51,52)/t21-,22-,23-,24-,25-,26-,27-,28-,37-,38-/m0/s1.
What are the key properties of (3S,9S,15S,17S,19S,22S,28S,34S,36S,38S)-9,15,28,34-tetramethyl-2,8,14,21,27,33-hexaoxo-16,35-dithia-1,7,13,20,26,32-hexazaheptacyclo[34.2.1.117,20.03,7.09,13.022,26.028,32]tetracontane-19,38-dicarboxylic acid?
(3S,9S,15S,17S,19S,22S,28S,34S,36S,38S)-9,15,28,34-tetramethyl-2,8,14,21,27,33-hexaoxo-16,35-dithia-1,7,13,20,26,32-hexazaheptacyclo[34.2.1.117,20.03,7.09,13.022,26.028,32]tetracontane-19,38-dicarboxylic acid has a molecular weight of 819.02 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,15S,17S,19S,22S,28S,34S,36S,38S)-9,15,28,34-tetramethyl-2,8,14,21,27,33-hexaoxo-16,35-dithia-1,7,13,20,26,32-hexazaheptacyclo[34.2.1.117,20.03,7.09,13.022,26.028,32]tetracontane-19,38-dicarboxylic acid is sourced from PubChem (CID 15970038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).