(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(13),2,4,6,8,11-hexaen-12-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 73330631

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(13),2,4,6,8,11-hexaen-12-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(-c5c6c(cc7c5[nH]c5ccccc57)[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC6)c4cc3CC[C@@H]12
InChIInChI=1S/C46H48N2O6/c1-43-19-17-37(49)45(3,41(51)52)35(43)15-13-24-21-34-28(22-30(24)43)26-10-6-8-12-33(26)48(34)40-27-14-16-36-44(2,20-18-38(50)46(36,4)42(53)54)31(27)23-29-25-9-5-7-11-32(25)47-39(29)40/h5-12,21-23,35-38,47,49-50H,13-20H2,1-4H3,(H,51,52)(H,53,54)/t35-,36-,37+,38+,43-,44-,45+,46+/m1/s1
InChIKeyAFGXGLIULLBHQO-LPHIXDDYSA-N
MW724.90 g/mol
LogP8.55
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(13),2,4,6,8,11-hexaen-12-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(13),2,4,6,8,11-hexaen-12-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 73330631) 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(13),2,4,6,8,11-hexaen-12-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(13),2,4,6,8,11-hexaen-12-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 CID73330631
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(13),2,4,6,8,11-hexaen-12-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(-c5c6c(cc7c5[nH]c5ccccc57)[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC6)c4cc3CC[C@@H]12
InChIInChI=1S/C46H48N2O6/c1-43-19-17-37(49)45(3,41(51)52)35(43)15-13-24-21-34-28(22-30(24)43)26-10-6-8-12-33(26)48(34)40-27-14-16-36-44(2,20-18-38(50)46(36,4)42(53)54)31(27)23-29-25-9-5-7-11-32(25)47-39(29)40/h5-12,21-23,35-38,47,49-50H,13-20H2,1-4H3,(H,51,52)(H,53,54)/t35-,36-,37+,38+,43-,44-,45+,46+/m1/s1
InChIKeyAFGXGLIULLBHQO-LPHIXDDYSA-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)-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(13),2,4,6,8,11-hexaen-12-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Xiamycin D
CID 127034220
Xiamycin
CID 38358410
Xiamycin E
CID 127034221
Oridamycin A
CID 46211628
Dixiamycin B
CID 70676035
Xiamycin methyl ester
CID 50898452
Xiamycin C
CID 127034219
(16R,17S,18S,21S)-6-[(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 73058386
Oridamycin B
CID 46211629
Aflavazole
CID 3086633
methyl (1S,2R,21R,22R,24R,25R,29R,30R)-25,29-dimethyl-34-propan-2-yl-4,19-diazanonacyclo[20.10.2.01,24.02,21.03,11.05,10.012,20.013,18.025,30]tetratriaconta-3(11),5,7,9,12(20),13,15,17,33-nonaene-29-carboxylate
CID 118717176
(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

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(13),2,4,6,8,11-hexaen-12-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(13),2,4,6,8,11-hexaen-12-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 73330631) 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(13),2,4,6,8,11-hexaen-12-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(13),2,4,6,8,11-hexaen-12-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(13),2,4,6,8,11-hexaen-12-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(-c5c6c(cc7c5[nH]c5ccccc57)[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC6)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(13),2,4,6,8,11-hexaen-12-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 AFGXGLIULLBHQO-LPHIXDDYSA-N. The full InChI is InChI=1S/C46H48N2O6/c1-43-19-17-37(49)45(3,41(51)52)35(43)15-13-24-21-34-28(22-30(24)43)26-10-6-8-12-33(26)48(34)40-27-14-16-36-44(2,20-18-38(50)46(36,4)42(53)54)31(27)23-29-25-9-5-7-11-32(25)47-39(29)40/h5-12,21-23,35-38,47,49-50H,13-20H2,1-4H3,(H,51,52)(H,53,54)/t35-,36-,37+,38+,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(13),2,4,6,8,11-hexaen-12-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(13),2,4,6,8,11-hexaen-12-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 8.55, 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)-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(13),2,4,6,8,11-hexaen-12-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 73330631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).