methyl (1S,3'S,12R,14R,15R,16S,19S)-12-[(1S,14R,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate

C47H56N4O8 — CID 139051710

About methyl (1S,3'S,12R,14R,15R,16S,19S)-12-[(1S,14R,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate

methyl (1S,3'S,12R,14R,15R,16S,19S)-12-[(1S,14R,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate (PubChem CID 139051710) has the molecular formula C47H56N4O8 and a molecular weight of 804.98 g/mol. Its IUPAC name is methyl (1S,3'S,12R,14R,15R,16S,19S)-12-[(1S,14R,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,3'S,12R,14R,15R,16S,19S)-12-[(1S,14R,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate
• PubChem CID: 139051710
• Molecular Formula: C47H56N4O8
• Molecular Weight: 804.98 g/mol
• Exact Mass: 804.41
• IUPAC Name: methyl (1S,3'S,12R,14R,15R,16S,19S)-12-[(1S,14R,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate
• SMILES: CC[C@H]1C[C@@H]2C[C@@]3(C(=O)OC)c4[nH]c5c([C@H]6C[C@@H]7[C@@]8(C(=O)OC)CO[C@H](N(C)[C@H]8Cc8c6[nH]c6ccccc86)[C@@]76O[C@H]6C)c(OC)ccc5c4CCN([C@@H]2CC(C)=O)[C@@H]13
• InChI: InChI=1S/C47H56N4O8/c1-8-25-18-26-21-45(43(53)56-6)40-29(15-16-51(41(25)45)33(26)17-23(2)52)28-13-14-34(55-5)37(39(28)49-40)31-19-35-46(44(54)57-7)22-58-42(47(35)24(3)59-47)50(4)36(46)20-30-27-11-9-10-12-32(27)48-38(30)31/h9-14,24-26,31,33,35-36,41-42,48-49H,8,15-22H2,1-7H3/t24-,25-,26+,31+,33+,35+,36-,41-,42-,45+,46-,47-/m0/s1
• InChIKey: HIRMLPHVENSQKS-WZPPMDQOSA-N
• XLogP: 5.77
• TPSA: 138.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.98
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3'S,12R,14R,15R,16S,19S)-12-[(1S,14R,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate?

The IUPAC name of methyl (1S,3'S,12R,14R,15R,16S,19S)-12-[(1S,14R,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate (CID 139051710) is methyl (1S,3'S,12R,14R,15R,16S,19S)-12-[(1S,14R,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate.

What is the SMILES notation for methyl (1S,3'S,12R,14R,15R,16S,19S)-12-[(1S,14R,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate?

The canonical SMILES for methyl (1S,3'S,12R,14R,15R,16S,19S)-12-[(1S,14R,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate is CC[C@H]1C[C@@H]2C[C@@]3(C(=O)OC)c4[nH]c5c([C@H]6C[C@@H]7[C@@]8(C(=O)OC)CO[C@H](N(C)[C@H]8Cc8c6[nH]c6ccccc86)[C@@]76O[C@H]6C)c(OC)ccc5c4CCN([C@@H]2CC(C)=O)[C@@H]13.

What is the InChIKey of methyl (1S,3'S,12R,14R,15R,16S,19S)-12-[(1S,14R,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate?

The InChIKey is HIRMLPHVENSQKS-WZPPMDQOSA-N. The full InChI is InChI=1S/C47H56N4O8/c1-8-25-18-26-21-45(43(53)56-6)40-29(15-16-51(41(25)45)33(26)17-23(2)52)28-13-14-34(55-5)37(39(28)49-40)31-19-35-46(44(54)57-7)22-58-42(47(35)24(3)59-47)50(4)36(46)20-30-27-11-9-10-12-32(27)48-38(30)31/h9-14,24-26,31,33,35-36,41-42,48-49H,8,15-22H2,1-7H3/t24-,25-,26+,31+,33+,35+,36-,41-,42-,45+,46-,47-/m0/s1.

What are the key properties of methyl (1S,3'S,12R,14R,15R,16S,19S)-12-[(1S,14R,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate?

methyl (1S,3'S,12R,14R,15R,16S,19S)-12-[(1S,14R,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate has a molecular weight of 804.98 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,3'S,12R,14R,15R,16S,19S)-12-[(1S,14R,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate is sourced from PubChem (CID 139051710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).