methyl (1S,15S,17S,18S)-17-ethyl-6-[(1S,12R,14R,15S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

C42H52N4O4 — CID 70687579

IUPACmethyl (1S,15S,17S,18S)-17-ethyl-6-[(1S,12R,14R,15S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
SMILESCC[C@H]1C[C@@H]2CN3CCc4c([nH]c5cc([C@H]6C[C@H]7C(C(=O)OC)[C@H](Cc8c6[nH]c6ccccc86)N(C)C[C@H]7CC)ccc45)[C@](C(=O)OC)(C2)[C@H]13
InChIInChI=1S/C42H52N4O4/c1-6-24-16-23-20-42(41(48)50-5)38-29(14-15-46(21-23)39(24)42)28-13-12-26(17-34(28)44-38)31-18-30-25(7-2)22-45(3)35(36(30)40(47)49-4)19-32-27-10-8-9-11-33(27)43-37(31)32/h8-13,17,23-25,30-31,35-36,39,43-44H,6-7,14-16,18-22H2,1-5H3/t23-,24-,25+,30+,31+,35-,36?,39-,42+/m0/s1
InChIKeyPKHROTRJQXGCIW-XIVABZEMSA-N
MW676.90 g/mol
LogP6.56
Rot. Bonds5

About methyl (1S,15S,17S,18S)-17-ethyl-6-[(1S,12R,14R,15S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

methyl (1S,15S,17S,18S)-17-ethyl-6-[(1S,12R,14R,15S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (PubChem CID 70687579) has the molecular formula C42H52N4O4 and a molecular weight of 676.90 g/mol. Its IUPAC name is methyl (1S,15S,17S,18S)-17-ethyl-6-[(1S,12R,14R,15S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,15S,17S,18S)-17-ethyl-6-[(1S,12R,14R,15S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
PubChem CID70687579
Molecular FormulaC42H52N4O4
Molecular Weight676.90 g/mol
Exact Mass676.40
IUPAC Namemethyl (1S,15S,17S,18S)-17-ethyl-6-[(1S,12R,14R,15S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
SMILESCC[C@H]1C[C@@H]2CN3CCc4c([nH]c5cc([C@H]6C[C@H]7C(C(=O)OC)[C@H](Cc8c6[nH]c6ccccc86)N(C)C[C@H]7CC)ccc45)[C@](C(=O)OC)(C2)[C@H]13
InChIInChI=1S/C42H52N4O4/c1-6-24-16-23-20-42(41(48)50-5)38-29(14-15-46(21-23)39(24)42)28-13-12-26(17-34(28)44-38)31-18-30-25(7-2)22-45(3)35(36(30)40(47)49-4)19-32-27-10-8-9-11-33(27)43-37(31)32/h8-13,17,23-25,30-31,35-36,39,43-44H,6-7,14-16,18-22H2,1-5H3/t23-,24-,25+,30+,31+,35-,36?,39-,42+/m0/s1
InChIKeyPKHROTRJQXGCIW-XIVABZEMSA-N
XLogP6.56
TPSA90.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.90
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (1S,15S,17S,18S)-17-ethyl-6-[(1S,12R,14R,15S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,15S,17S,18S)-17-ethyl-6-[(1S,12R,14R,15S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
The IUPAC name of methyl (1S,15S,17S,18S)-17-ethyl-6-[(1S,12R,14R,15S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (CID 70687579) is methyl (1S,15S,17S,18S)-17-ethyl-6-[(1S,12R,14R,15S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.
What is the SMILES notation for methyl (1S,15S,17S,18S)-17-ethyl-6-[(1S,12R,14R,15S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
The canonical SMILES for methyl (1S,15S,17S,18S)-17-ethyl-6-[(1S,12R,14R,15S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate is CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5cc([C@H]6C[C@H]7C(C(=O)OC)[C@H](Cc8c6[nH]c6ccccc86)N(C)C[C@H]7CC)ccc45)[C@](C(=O)OC)(C2)[C@H]13.
What is the InChIKey of methyl (1S,15S,17S,18S)-17-ethyl-6-[(1S,12R,14R,15S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
The InChIKey is PKHROTRJQXGCIW-XIVABZEMSA-N. The full InChI is InChI=1S/C42H52N4O4/c1-6-24-16-23-20-42(41(48)50-5)38-29(14-15-46(21-23)39(24)42)28-13-12-26(17-34(28)44-38)31-18-30-25(7-2)22-45(3)35(36(30)40(47)49-4)19-32-27-10-8-9-11-33(27)43-37(31)32/h8-13,17,23-25,30-31,35-36,39,43-44H,6-7,14-16,18-22H2,1-5H3/t23-,24-,25+,30+,31+,35-,36?,39-,42+/m0/s1.
What are the key properties of methyl (1S,15S,17S,18S)-17-ethyl-6-[(1S,12R,14R,15S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
methyl (1S,15S,17S,18S)-17-ethyl-6-[(1S,12R,14R,15S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate has a molecular weight of 676.90 g/mol, XLogP of 6.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,15S,17S,18S)-17-ethyl-6-[(1S,12R,14R,15S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate is sourced from PubChem (CID 70687579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).