(16R,17S,18S,21S)-8-[(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(9),5,7,12-hexaene-17-carboxylic acid

C46H48N2O6 — CID 164614986

IUPAC(16R,17S,18S,21S)-8-[(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(9),5,7,12-hexaene-17-carboxylic acid
SMILESC[C@@]1(C(=O)O)[C@@H](O)CC[C@]2(C)c3cc4c(cc3CC[C@@H]12)[nH]c1c(-n2c3ccccc3c3cc5c(cc32)CC[C@H]2[C@](C)(C(=O)O)[C@@H](O)CC[C@]52C)cccc14
InChIInChI=1S/C46H48N2O6/c1-43-18-16-38(49)45(3,41(51)52)36(43)14-12-24-20-32-28(22-30(24)43)27-9-7-11-34(40(27)47-32)48-33-10-6-5-8-26(33)29-23-31-25(21-35(29)48)13-15-37-44(31,2)19-17-39(50)46(37,4)42(53)54/h5-11,20-23,36-39,47,49-50H,12-19H2,1-4H3,(H,51,52)(H,53,54)/t36-,37-,38+,39+,43-,44-,45+,46+/m1/s1
InChIKeyMRKRUMZAWATXRE-VNUDXKQLSA-N
MW724.90 g/mol
LogP8.55
Rot. Bonds3

About (16R,17S,18S,21S)-8-[(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(9),5,7,12-hexaene-17-carboxylic acid

(16R,17S,18S,21S)-8-[(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(9),5,7,12-hexaene-17-carboxylic acid (PubChem CID 164614986) has the molecular formula C46H48N2O6 and a molecular weight of 724.90 g/mol. Its IUPAC name is (16R,17S,18S,21S)-8-[(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(9),5,7,12-hexaene-17-carboxylic acid.

Molecular Properties

Compound Name(16R,17S,18S,21S)-8-[(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(9),5,7,12-hexaene-17-carboxylic acid
PubChem CID164614986
Molecular FormulaC46H48N2O6
Molecular Weight724.90 g/mol
Exact Mass724.35
IUPAC Name(16R,17S,18S,21S)-8-[(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(9),5,7,12-hexaene-17-carboxylic acid
SMILESC[C@@]1(C(=O)O)[C@@H](O)CC[C@]2(C)c3cc4c(cc3CC[C@@H]12)[nH]c1c(-n2c3ccccc3c3cc5c(cc32)CC[C@H]2[C@](C)(C(=O)O)[C@@H](O)CC[C@]52C)cccc14
InChIInChI=1S/C46H48N2O6/c1-43-18-16-38(49)45(3,41(51)52)36(43)14-12-24-20-32-28(22-30(24)43)27-9-7-11-34(40(27)47-32)48-33-10-6-5-8-26(33)29-23-31-25(21-35(29)48)13-15-37-44(31,2)19-17-39(50)46(37,4)42(53)54/h5-11,20-23,36-39,47,49-50H,12-19H2,1-4H3,(H,51,52)(H,53,54)/t36-,37-,38+,39+,43-,44-,45+,46+/m1/s1
InChIKeyMRKRUMZAWATXRE-VNUDXKQLSA-N
XLogP8.55
TPSA135.78 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.90
LogP ≤ 58.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (16R,17S,18S,21S)-8-[(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(9),5,7,12-hexaene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R,17S,18S,21S)-8-[(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(9),5,7,12-hexaene-17-carboxylic acid?
The IUPAC name of (16R,17S,18S,21S)-8-[(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(9),5,7,12-hexaene-17-carboxylic acid (CID 164614986) is (16R,17S,18S,21S)-8-[(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(9),5,7,12-hexaene-17-carboxylic acid.
What is the SMILES notation for (16R,17S,18S,21S)-8-[(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(9),5,7,12-hexaene-17-carboxylic acid?
The canonical SMILES for (16R,17S,18S,21S)-8-[(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(9),5,7,12-hexaene-17-carboxylic acid is C[C@@]1(C(=O)O)[C@@H](O)CC[C@]2(C)c3cc4c(cc3CC[C@@H]12)[nH]c1c(-n2c3ccccc3c3cc5c(cc32)CC[C@H]2[C@](C)(C(=O)O)[C@@H](O)CC[C@]52C)cccc14.
What is the InChIKey of (16R,17S,18S,21S)-8-[(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(9),5,7,12-hexaene-17-carboxylic acid?
The InChIKey is MRKRUMZAWATXRE-VNUDXKQLSA-N. The full InChI is InChI=1S/C46H48N2O6/c1-43-18-16-38(49)45(3,41(51)52)36(43)14-12-24-20-32-28(22-30(24)43)27-9-7-11-34(40(27)47-32)48-33-10-6-5-8-26(33)29-23-31-25(21-35(29)48)13-15-37-44(31,2)19-17-39(50)46(37,4)42(53)54/h5-11,20-23,36-39,47,49-50H,12-19H2,1-4H3,(H,51,52)(H,53,54)/t36-,37-,38+,39+,43-,44-,45+,46+/m1/s1.
What are the key properties of (16R,17S,18S,21S)-8-[(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(9),5,7,12-hexaene-17-carboxylic acid?
(16R,17S,18S,21S)-8-[(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(9),5,7,12-hexaene-17-carboxylic acid has a molecular weight of 724.90 g/mol, XLogP of 8.55, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16R,17S,18S,21S)-8-[(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(9),5,7,12-hexaene-17-carboxylic acid is sourced from PubChem (CID 164614986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).