(16R,17S,18S,21S)-10-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid

C46H48N2O6 — CID 70676035

IUPAC(16R,17S,18S,21S)-10-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid
SMILESC[C@@]1(C(=O)O)[C@@H](O)CC[C@]2(C)c3cc4c5ccccc5n(-n5c6ccccc6c6cc7c(cc65)CC[C@H]5[C@](C)(C(=O)O)[C@@H](O)CC[C@]75C)c4cc3CC[C@@H]12
InChIInChI=1S/C46H48N2O6/c1-43-19-17-39(49)45(3,41(51)52)37(43)15-13-25-21-35-29(23-31(25)43)27-9-5-7-11-33(27)47(35)48-34-12-8-6-10-28(34)30-24-32-26(22-36(30)48)14-16-38-44(32,2)20-18-40(50)46(38,4)42(53)54/h5-12,21-24,37-40,49-50H,13-20H2,1-4H3,(H,51,52)(H,53,54)/t37-,38-,39+,40+,43-,44-,45+,46+/m1/s1
InChIKeyCPQSJHUUXUXWOT-IPPPMHIGSA-N
MW724.90 g/mol
LogP8.35
Rot. Bonds3

About (16R,17S,18S,21S)-10-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid

(16R,17S,18S,21S)-10-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid (PubChem CID 70676035) has the molecular formula C46H48N2O6 and a molecular weight of 724.90 g/mol. Its IUPAC name is (16R,17S,18S,21S)-10-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid.

Molecular Properties

Compound Name(16R,17S,18S,21S)-10-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid
PubChem CID70676035
Molecular FormulaC46H48N2O6
Molecular Weight724.90 g/mol
Exact Mass724.35
IUPAC Name(16R,17S,18S,21S)-10-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid
SMILESC[C@@]1(C(=O)O)[C@@H](O)CC[C@]2(C)c3cc4c5ccccc5n(-n5c6ccccc6c6cc7c(cc65)CC[C@H]5[C@](C)(C(=O)O)[C@@H](O)CC[C@]75C)c4cc3CC[C@@H]12
InChIInChI=1S/C46H48N2O6/c1-43-19-17-39(49)45(3,41(51)52)37(43)15-13-25-21-35-29(23-31(25)43)27-9-5-7-11-33(27)47(35)48-34-12-8-6-10-28(34)30-24-32-26(22-36(30)48)14-16-38-44(32,2)20-18-40(50)46(38,4)42(53)54/h5-12,21-24,37-40,49-50H,13-20H2,1-4H3,(H,51,52)(H,53,54)/t37-,38-,39+,40+,43-,44-,45+,46+/m1/s1
InChIKeyCPQSJHUUXUXWOT-IPPPMHIGSA-N
XLogP8.35
TPSA124.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.90
LogP ≤ 58.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (16R,17S,18S,21S)-10-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R,17S,18S,21S)-10-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid?
The IUPAC name of (16R,17S,18S,21S)-10-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid (CID 70676035) is (16R,17S,18S,21S)-10-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid.
What is the SMILES notation for (16R,17S,18S,21S)-10-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid?
The canonical SMILES for (16R,17S,18S,21S)-10-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid is C[C@@]1(C(=O)O)[C@@H](O)CC[C@]2(C)c3cc4c5ccccc5n(-n5c6ccccc6c6cc7c(cc65)CC[C@H]5[C@](C)(C(=O)O)[C@@H](O)CC[C@]75C)c4cc3CC[C@@H]12.
What is the InChIKey of (16R,17S,18S,21S)-10-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid?
The InChIKey is CPQSJHUUXUXWOT-IPPPMHIGSA-N. The full InChI is InChI=1S/C46H48N2O6/c1-43-19-17-39(49)45(3,41(51)52)37(43)15-13-25-21-35-29(23-31(25)43)27-9-5-7-11-33(27)47(35)48-34-12-8-6-10-28(34)30-24-32-26(22-36(30)48)14-16-38-44(32,2)20-18-40(50)46(38,4)42(53)54/h5-12,21-24,37-40,49-50H,13-20H2,1-4H3,(H,51,52)(H,53,54)/t37-,38-,39+,40+,43-,44-,45+,46+/m1/s1.
What are the key properties of (16R,17S,18S,21S)-10-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid?
(16R,17S,18S,21S)-10-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid has a molecular weight of 724.90 g/mol, XLogP of 8.35, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16R,17S,18S,21S)-10-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid is sourced from PubChem (CID 70676035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).