(19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[2-[[4-[(3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]propanoylamino]propanoate

C40H43N5O11S — CID 59032612

About (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[2-[[4-[(3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]propanoylamino]propanoate

(19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[2-[[4-[(3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]propanoylamino]propanoate (PubChem CID 59032612) has the molecular formula C40H43N5O11S and a molecular weight of 801.88 g/mol. Its IUPAC name is (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[2-[[4-[(3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]propanoylamino]propanoate.

Molecular Properties

• Compound Name: (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[2-[[4-[(3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]propanoylamino]propanoate
• PubChem CID: 59032612
• Molecular Formula: C40H43N5O11S
• Molecular Weight: 801.88 g/mol
• Exact Mass: 801.27
• IUPAC Name: (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[2-[[4-[(3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]propanoylamino]propanoate
• SMILES: CCC1(OC(=O)C(C)NC(=O)C(C)NC(=S)Nc2ccc(OC3O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]3O)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C40H43N5O11S/c1-6-40(27-16-29-30-23(15-22-9-7-8-10-28(22)44-30)17-45(29)35(49)26(27)18-53-38(40)51)56-36(50)20(3)41-34(48)19(2)42-39(57)43-24-11-13-25(14-12-24)55-37-32(47)33(52-5)31(46)21(4)54-37/h7-16,19-21,31-33,37,46-47H,6,17-18H2,1-5H3,(H,41,48)(H2,42,43,57)/t19?,20?,21-,31+,32-,33+,37?,40?/m0/s1
• InChIKey: FNTUIGNXRCEYKQ-WQJVQBLDSA-N
• XLogP: 2.37
• TPSA: 208.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.88
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[2-[[4-[(3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]propanoylamino]propanoate?

The IUPAC name of (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[2-[[4-[(3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]propanoylamino]propanoate (CID 59032612) is (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[2-[[4-[(3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]propanoylamino]propanoate.

What is the SMILES notation for (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[2-[[4-[(3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]propanoylamino]propanoate?

The canonical SMILES for (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[2-[[4-[(3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]propanoylamino]propanoate is CCC1(OC(=O)C(C)NC(=O)C(C)NC(=S)Nc2ccc(OC3O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]3O)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.

What is the InChIKey of (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[2-[[4-[(3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]propanoylamino]propanoate?

The InChIKey is FNTUIGNXRCEYKQ-WQJVQBLDSA-N. The full InChI is InChI=1S/C40H43N5O11S/c1-6-40(27-16-29-30-23(15-22-9-7-8-10-28(22)44-30)17-45(29)35(49)26(27)18-53-38(40)51)56-36(50)20(3)41-34(48)19(2)42-39(57)43-24-11-13-25(14-12-24)55-37-32(47)33(52-5)31(46)21(4)54-37/h7-16,19-21,31-33,37,46-47H,6,17-18H2,1-5H3,(H,41,48)(H2,42,43,57)/t19?,20?,21-,31+,32-,33+,37?,40?/m0/s1.

What are the key properties of (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[2-[[4-[(3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]propanoylamino]propanoate?

(19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[2-[[4-[(3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]propanoylamino]propanoate has a molecular weight of 801.88 g/mol, XLogP of 2.37, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[2-[[4-[(3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]propanoylamino]propanoate is sourced from PubChem (CID 59032612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).