methyl (1R,9R,10S,11R,12R,19S)-12-ethyl-10,11,14-trihydroxy-5-methoxy-4-[(12S)-12-methoxycarbonyl-16-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate

C42H52N4O8 — CID 162345604

IUPACmethyl (1R,9R,10S,11R,12R,19S)-12-ethyl-10,11,14-trihydroxy-5-methoxy-4-[(12S)-12-methoxycarbonyl-16-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
SMILESCC[C@]12CC(O)CN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)CC7C=C(C)CN(Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@H]32
InChIInChI=1S/C42H52N4O8/c1-7-39-18-25(47)21-46-13-12-40(34(39)46)28-15-29(32(52-4)16-31(28)44(3)35(40)42(51,36(39)48)38(50)54-6)41(37(49)53-5)17-24-14-23(2)19-45(20-24)22-27-26-10-8-9-11-30(26)43-33(27)41/h8-11,14-16,24-25,34-36,43,47-48,51H,7,12-13,17-22H2,1-6H3/t24?,25?,34-,35-,36-,39-,40-,41+,42+/m1/s1
InChIKeyXCBUPBXJDWDTOB-YXPYFPFBSA-N
MW740.90 g/mol
LogP2.99
Rot. Bonds5

About methyl (1R,9R,10S,11R,12R,19S)-12-ethyl-10,11,14-trihydroxy-5-methoxy-4-[(12S)-12-methoxycarbonyl-16-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate

methyl (1R,9R,10S,11R,12R,19S)-12-ethyl-10,11,14-trihydroxy-5-methoxy-4-[(12S)-12-methoxycarbonyl-16-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate (PubChem CID 162345604) has the molecular formula C42H52N4O8 and a molecular weight of 740.90 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12R,19S)-12-ethyl-10,11,14-trihydroxy-5-methoxy-4-[(12S)-12-methoxycarbonyl-16-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,10S,11R,12R,19S)-12-ethyl-10,11,14-trihydroxy-5-methoxy-4-[(12S)-12-methoxycarbonyl-16-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
PubChem CID162345604
Molecular FormulaC42H52N4O8
Molecular Weight740.90 g/mol
Exact Mass740.38
IUPAC Namemethyl (1R,9R,10S,11R,12R,19S)-12-ethyl-10,11,14-trihydroxy-5-methoxy-4-[(12S)-12-methoxycarbonyl-16-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
SMILESCC[C@]12CC(O)CN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)CC7C=C(C)CN(Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@H]32
InChIInChI=1S/C42H52N4O8/c1-7-39-18-25(47)21-46-13-12-40(34(39)46)28-15-29(32(52-4)16-31(28)44(3)35(40)42(51,36(39)48)38(50)54-6)41(37(49)53-5)17-24-14-23(2)19-45(20-24)22-27-26-10-8-9-11-30(26)43-33(27)41/h8-11,14-16,24-25,34-36,43,47-48,51H,7,12-13,17-22H2,1-6H3/t24?,25?,34-,35-,36-,39-,40-,41+,42+/m1/s1
InChIKeyXCBUPBXJDWDTOB-YXPYFPFBSA-N
XLogP2.99
TPSA148.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.90
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (1R,9R,10S,11R,12R,19S)-12-ethyl-10,11,14-trihydroxy-5-methoxy-4-[(12S)-12-methoxycarbonyl-16-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10S,11R,12R,19S)-12-ethyl-10,11,14-trihydroxy-5-methoxy-4-[(12S)-12-methoxycarbonyl-16-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate?
The IUPAC name of methyl (1R,9R,10S,11R,12R,19S)-12-ethyl-10,11,14-trihydroxy-5-methoxy-4-[(12S)-12-methoxycarbonyl-16-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate (CID 162345604) is methyl (1R,9R,10S,11R,12R,19S)-12-ethyl-10,11,14-trihydroxy-5-methoxy-4-[(12S)-12-methoxycarbonyl-16-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate.
What is the SMILES notation for methyl (1R,9R,10S,11R,12R,19S)-12-ethyl-10,11,14-trihydroxy-5-methoxy-4-[(12S)-12-methoxycarbonyl-16-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate?
The canonical SMILES for methyl (1R,9R,10S,11R,12R,19S)-12-ethyl-10,11,14-trihydroxy-5-methoxy-4-[(12S)-12-methoxycarbonyl-16-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate is CC[C@]12CC(O)CN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)CC7C=C(C)CN(Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@H]32.
What is the InChIKey of methyl (1R,9R,10S,11R,12R,19S)-12-ethyl-10,11,14-trihydroxy-5-methoxy-4-[(12S)-12-methoxycarbonyl-16-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate?
The InChIKey is XCBUPBXJDWDTOB-YXPYFPFBSA-N. The full InChI is InChI=1S/C42H52N4O8/c1-7-39-18-25(47)21-46-13-12-40(34(39)46)28-15-29(32(52-4)16-31(28)44(3)35(40)42(51,36(39)48)38(50)54-6)41(37(49)53-5)17-24-14-23(2)19-45(20-24)22-27-26-10-8-9-11-30(26)43-33(27)41/h8-11,14-16,24-25,34-36,43,47-48,51H,7,12-13,17-22H2,1-6H3/t24?,25?,34-,35-,36-,39-,40-,41+,42+/m1/s1.
What are the key properties of methyl (1R,9R,10S,11R,12R,19S)-12-ethyl-10,11,14-trihydroxy-5-methoxy-4-[(12S)-12-methoxycarbonyl-16-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate?
methyl (1R,9R,10S,11R,12R,19S)-12-ethyl-10,11,14-trihydroxy-5-methoxy-4-[(12S)-12-methoxycarbonyl-16-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate has a molecular weight of 740.90 g/mol, XLogP of 2.99, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,10S,11R,12R,19S)-12-ethyl-10,11,14-trihydroxy-5-methoxy-4-[(12S)-12-methoxycarbonyl-16-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate is sourced from PubChem (CID 162345604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).