CID 158602847

C93H199N27O33S2 — CID 158602847

IUPAC—
SMILESC.C.CC[C@@H](C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])ccc2OCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC1=O.NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2NCC[C@@H](C(N)=O)NC1=O.NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(=O)NCC(N)=O)NC1=O.NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(=O)NCC(N)=O)NC1=O.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H]
InChIInChI=1S/2C23H31N7O9S.C23H34N6O7.C22H31N7O8.2CH4.32H2/c2*24-8-2-1-3-14-22(36)29-16(21(35)26-10-18(25)31)11-40-17-6-4-12(30(38)39)9-13(17)20(34)27-15(23(37)28-14)5-7-19(32)33;1-3-13(2)19-23(33)27-17(6-4-5-10-24)22(32)26-16(20(25)30)9-11-36-18-8-7-14(29(34)35)12-15(18)21(31)28-19;23-9-2-1-3-16-21(34)26-15(19(24)32)8-10-25-14-5-4-12(29(36)37)11-13(14)20(33)27-17(22(35)28-16)6-7-18(30)31;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*4,6,9,14-16H,1-3,5,7-8,10-11,24H2,(H2,25,31)(H,26,35)(H,27,34)(H,28,37)(H,29,36)(H,32,33);7-8,12-13,16-17,19H,3-6,9-11,24H2,1-2H3,(H2,25,30)(H,26,32)(H,27,33)(H,28,31);4-5,11,15-17,25H,1-3,6-10,23H2,(H2,24,32)(H,26,34)(H,27,33)(H,28,35)(H,30,31);2*1H4;32*1H/t2*14-,15-,16-;13-,16+,17+,19+;15-,16-,17-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0010................................../s1/i;;;;;;30*1+1D;2*1+1
InChIKeyHVVXMGWXRNTGHL-RBMSQSTKSA-N
MW2350.28 g/mol
LogP4.93
Rot. Bonds39

About CID 158602847

CID 158602847 (PubChem CID 158602847) has the molecular formula C93H199N27O33S2 and a molecular weight of 2350.28 g/mol.

Molecular Properties

Compound NameCID 158602847
PubChem CID158602847
Molecular FormulaC93H199N27O33S2
Molecular Weight2350.28 g/mol
Exact Mass2348.81
IUPAC Name—
SMILESC.C.CC[C@@H](C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])ccc2OCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC1=O.NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2NCC[C@@H](C(N)=O)NC1=O.NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(=O)NCC(N)=O)NC1=O.NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(=O)NCC(N)=O)NC1=O.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H]
InChIInChI=1S/2C23H31N7O9S.C23H34N6O7.C22H31N7O8.2CH4.32H2/c2*24-8-2-1-3-14-22(36)29-16(21(35)26-10-18(25)31)11-40-17-6-4-12(30(38)39)9-13(17)20(34)27-15(23(37)28-14)5-7-19(32)33;1-3-13(2)19-23(33)27-17(6-4-5-10-24)22(32)26-16(20(25)30)9-11-36-18-8-7-14(29(34)35)12-15(18)21(31)28-19;23-9-2-1-3-16-21(34)26-15(19(24)32)8-10-25-14-5-4-12(29(36)37)11-13(14)20(33)27-17(22(35)28-16)6-7-18(30)31;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*4,6,9,14-16H,1-3,5,7-8,10-11,24H2,(H2,25,31)(H,26,35)(H,27,34)(H,28,37)(H,29,36)(H,32,33);7-8,12-13,16-17,19H,3-6,9-11,24H2,1-2H3,(H2,25,30)(H,26,32)(H,27,33)(H,28,31);4-5,11,15-17,25H,1-3,6-10,23H2,(H2,24,32)(H,26,34)(H,27,33)(H,28,35)(H,30,31);2*1H4;32*1H/t2*14-,15-,16-;13-,16+,17+,19+;15-,16-,17-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0010................................../s1/i;;;;;;30*1+1D;2*1+1
InChIKeyHVVXMGWXRNTGHL-RBMSQSTKSA-N
XLogP4.93
TPSA989.56 Ų
H-Bond Donors26
H-Bond Acceptors37
Rotatable Bonds39
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002350.28
LogP ≤ 54.93
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1037

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Frequently Asked Questions

What is the IUPAC name of CID 158602847?
The IUPAC name of CID 158602847 (CID 158602847) is not available.
What is the SMILES notation for CID 158602847?
The canonical SMILES for CID 158602847 is C.C.CC[C@@H](C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])ccc2OCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC1=O.NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2NCC[C@@H](C(N)=O)NC1=O.NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(=O)NCC(N)=O)NC1=O.NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(=O)NCC(N)=O)NC1=O.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H].
What is the InChIKey of CID 158602847?
The InChIKey is HVVXMGWXRNTGHL-RBMSQSTKSA-N. The full InChI is InChI=1S/2C23H31N7O9S.C23H34N6O7.C22H31N7O8.2CH4.32H2/c2*24-8-2-1-3-14-22(36)29-16(21(35)26-10-18(25)31)11-40-17-6-4-12(30(38)39)9-13(17)20(34)27-15(23(37)28-14)5-7-19(32)33;1-3-13(2)19-23(33)27-17(6-4-5-10-24)22(32)26-16(20(25)30)9-11-36-18-8-7-14(29(34)35)12-15(18)21(31)28-19;23-9-2-1-3-16-21(34)26-15(19(24)32)8-10-25-14-5-4-12(29(36)37)11-13(14)20(33)27-17(22(35)28-16)6-7-18(30)31;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*4,6,9,14-16H,1-3,5,7-8,10-11,24H2,(H2,25,31)(H,26,35)(H,27,34)(H,28,37)(H,29,36)(H,32,33);7-8,12-13,16-17,19H,3-6,9-11,24H2,1-2H3,(H2,25,30)(H,26,32)(H,27,33)(H,28,31);4-5,11,15-17,25H,1-3,6-10,23H2,(H2,24,32)(H,26,34)(H,27,33)(H,28,35)(H,30,31);2*1H4;32*1H/t2*14-,15-,16-;13-,16+,17+,19+;15-,16-,17-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0010................................../s1/i;;;;;;30*1+1D;2*1+1.
What are the key properties of CID 158602847?
CID 158602847 has a molecular weight of 2350.28 g/mol, XLogP of 4.93, 39 rotatable bonds, 26 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158602847 is sourced from PubChem (CID 158602847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).