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

C42H50N4O5 — CID 163068193

IUPACmethyl (1S,15S,17R,18R)-17-ethyl-7-[(1S,12S,14R,15Z,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
SMILESC/C=C1\CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc4c5c([nH]c4cc3O)[C@]3(C(=O)OC)C[C@@H]4C[C@@H](CC)[C@H]3N(CC5)C4)C[C@@H]1[C@@H]2C(=O)OC
InChIInChI=1S/C42H50N4O5/c1-6-23-14-22-19-42(41(49)51-5)38-26(12-13-46(20-22)39(23)42)28-16-29(35(47)18-33(28)44-38)30-15-27-24(7-2)21-45(3)34(36(27)40(48)50-4)17-31-25-10-8-9-11-32(25)43-37(30)31/h7-11,16,18,22-23,27,30,34,36,39,43-44,47H,6,12-15,17,19-21H2,1-5H3/b24-7+/t22-,23+,27-,30-,34-,36-,39+,42+/m0/s1
InChIKeyMWTHBNIWYPKNEY-QOGVLUFHSA-N
MW690.89 g/mol
LogP6.19
Rot. Bonds4

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

methyl (1S,15S,17R,18R)-17-ethyl-7-[(1S,12S,14R,15Z,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate (PubChem CID 163068193) has the molecular formula C42H50N4O5 and a molecular weight of 690.89 g/mol. Its IUPAC name is methyl (1S,15S,17R,18R)-17-ethyl-7-[(1S,12S,14R,15Z,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,15S,17R,18R)-17-ethyl-7-[(1S,12S,14R,15Z,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
PubChem CID163068193
Molecular FormulaC42H50N4O5
Molecular Weight690.89 g/mol
Exact Mass690.38
IUPAC Namemethyl (1S,15S,17R,18R)-17-ethyl-7-[(1S,12S,14R,15Z,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
SMILESC/C=C1\CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc4c5c([nH]c4cc3O)[C@]3(C(=O)OC)C[C@@H]4C[C@@H](CC)[C@H]3N(CC5)C4)C[C@@H]1[C@@H]2C(=O)OC
InChIInChI=1S/C42H50N4O5/c1-6-23-14-22-19-42(41(49)51-5)38-26(12-13-46(20-22)39(23)42)28-16-29(35(47)18-33(28)44-38)30-15-27-24(7-2)21-45(3)34(36(27)40(48)50-4)17-31-25-10-8-9-11-32(25)43-37(30)31/h7-11,16,18,22-23,27,30,34,36,39,43-44,47H,6,12-15,17,19-21H2,1-5H3/b24-7+/t22-,23+,27-,30-,34-,36-,39+,42+/m0/s1
InChIKeyMWTHBNIWYPKNEY-QOGVLUFHSA-N
XLogP6.19
TPSA110.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.89
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,15S,17R,18R)-17-ethyl-7-[(1S,12S,14R,15Z,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate?
The IUPAC name of methyl (1S,15S,17R,18R)-17-ethyl-7-[(1S,12S,14R,15Z,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate (CID 163068193) is methyl (1S,15S,17R,18R)-17-ethyl-7-[(1S,12S,14R,15Z,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate.
What is the SMILES notation for methyl (1S,15S,17R,18R)-17-ethyl-7-[(1S,12S,14R,15Z,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate?
The canonical SMILES for methyl (1S,15S,17R,18R)-17-ethyl-7-[(1S,12S,14R,15Z,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate is C/C=C1\CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc4c5c([nH]c4cc3O)[C@]3(C(=O)OC)C[C@@H]4C[C@@H](CC)[C@H]3N(CC5)C4)C[C@@H]1[C@@H]2C(=O)OC.
What is the InChIKey of methyl (1S,15S,17R,18R)-17-ethyl-7-[(1S,12S,14R,15Z,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate?
The InChIKey is MWTHBNIWYPKNEY-QOGVLUFHSA-N. The full InChI is InChI=1S/C42H50N4O5/c1-6-23-14-22-19-42(41(49)51-5)38-26(12-13-46(20-22)39(23)42)28-16-29(35(47)18-33(28)44-38)30-15-27-24(7-2)21-45(3)34(36(27)40(48)50-4)17-31-25-10-8-9-11-32(25)43-37(30)31/h7-11,16,18,22-23,27,30,34,36,39,43-44,47H,6,12-15,17,19-21H2,1-5H3/b24-7+/t22-,23+,27-,30-,34-,36-,39+,42+/m0/s1.
What are the key properties of methyl (1S,15S,17R,18R)-17-ethyl-7-[(1S,12S,14R,15Z,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate?
methyl (1S,15S,17R,18R)-17-ethyl-7-[(1S,12S,14R,15Z,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate has a molecular weight of 690.89 g/mol, XLogP of 6.19, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,15S,17R,18R)-17-ethyl-7-[(1S,12S,14R,15Z,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate is sourced from PubChem (CID 163068193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).