2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-6-(4-hydroxyphenyl)-2,18,21-trimethyl-17,19-dioxa-7-aza-6-azoniahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-5,7,9-trien-20-yl]ethanone

C30H37N2O6+ — CID 58701691

IUPAC2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-6-(4-hydroxyphenyl)-2,18,21-trimethyl-17,19-dioxa-7-aza-6-azoniahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-5,7,9-trien-20-yl]ethanone
SMILESCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC6=N[N+](c7ccc(O)cc7)=CC6C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIInChI=1S/C30H36N2O6/c1-16-37-26-11-22-21-9-4-18-10-23-17(14-32(31-23)19-5-7-20(34)8-6-19)12-28(18,2)27(21)24(35)13-29(22,3)30(26,38-16)25(36)15-33/h5-8,10,14,16-17,21-22,24,26-27,33,35H,4,9,11-13,15H2,1-3H3/p+1/t16?,17?,21-,22-,24-,26+,27+,28-,29-,30+/m0/s1
InChIKeyOMQARBMBOVPQHB-SXFJHZSKSA-O
MW521.63 g/mol
LogP3.31
Rot. Bonds3

About 2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-6-(4-hydroxyphenyl)-2,18,21-trimethyl-17,19-dioxa-7-aza-6-azoniahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-5,7,9-trien-20-yl]ethanone

2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-6-(4-hydroxyphenyl)-2,18,21-trimethyl-17,19-dioxa-7-aza-6-azoniahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-5,7,9-trien-20-yl]ethanone (PubChem CID 58701691) has the molecular formula C30H37N2O6+ and a molecular weight of 521.63 g/mol. Its IUPAC name is 2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-6-(4-hydroxyphenyl)-2,18,21-trimethyl-17,19-dioxa-7-aza-6-azoniahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-5,7,9-trien-20-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-6-(4-hydroxyphenyl)-2,18,21-trimethyl-17,19-dioxa-7-aza-6-azoniahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-5,7,9-trien-20-yl]ethanone
PubChem CID58701691
Molecular FormulaC30H37N2O6+
Molecular Weight521.63 g/mol
Exact Mass521.26
IUPAC Name2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-6-(4-hydroxyphenyl)-2,18,21-trimethyl-17,19-dioxa-7-aza-6-azoniahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-5,7,9-trien-20-yl]ethanone
SMILESCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC6=N[N+](c7ccc(O)cc7)=CC6C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIInChI=1S/C30H36N2O6/c1-16-37-26-11-22-21-9-4-18-10-23-17(14-32(31-23)19-5-7-20(34)8-6-19)12-28(18,2)27(21)24(35)13-29(22,3)30(26,38-16)25(36)15-33/h5-8,10,14,16-17,21-22,24,26-27,33,35H,4,9,11-13,15H2,1-3H3/p+1/t16?,17?,21-,22-,24-,26+,27+,28-,29-,30+/m0/s1
InChIKeyOMQARBMBOVPQHB-SXFJHZSKSA-O
XLogP3.31
TPSA111.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-6-(4-hydroxyphenyl)-2,18,21-trimethyl-17,19-dioxa-7-aza-6-azoniahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-5,7,9-trien-20-yl]ethanone with MolForge

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Related Compounds

ethane;2-hydroxy-1-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-15,17-dien-8-yl]ethanone
CID 91075422
methyl (1S,2S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6-carboxylate
CID 18651040
(1S,2R,4R,6S,8S,9S,11S,12R,13R)-6-cyclohexyl-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 124519407
(2Z)-2-[(1S,7S)-8-hydroxy-11-(2-hydroxyacetyl)-6,10,13-trimethyl-6-[(Z)-prop-1-enyl]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-5-ylidene]acetaldehyde
CID 142968243
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(2-phenylethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 11785187
2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,7,21-trimethyl-18-phosphanyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]ethanone
CID 58600640
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 165172400
(1S,2S,4R,8S,9S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-quinolin-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 143377702
(1S,2R,4R,8S,9S,11R,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 163285063
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-piperidin-4-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134575413
(1S,2S,4R,8S,9S,11S,12S,13R)-6-(2-bromo-4-pyridinyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 59445565
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;hydrochloride
CID 175383400

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-6-(4-hydroxyphenyl)-2,18,21-trimethyl-17,19-dioxa-7-aza-6-azoniahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-5,7,9-trien-20-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-6-(4-hydroxyphenyl)-2,18,21-trimethyl-17,19-dioxa-7-aza-6-azoniahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-5,7,9-trien-20-yl]ethanone (CID 58701691) is 2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-6-(4-hydroxyphenyl)-2,18,21-trimethyl-17,19-dioxa-7-aza-6-azoniahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-5,7,9-trien-20-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-6-(4-hydroxyphenyl)-2,18,21-trimethyl-17,19-dioxa-7-aza-6-azoniahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-5,7,9-trien-20-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-6-(4-hydroxyphenyl)-2,18,21-trimethyl-17,19-dioxa-7-aza-6-azoniahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-5,7,9-trien-20-yl]ethanone is CC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC6=N[N+](c7ccc(O)cc7)=CC6C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1.
What is the InChIKey of 2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-6-(4-hydroxyphenyl)-2,18,21-trimethyl-17,19-dioxa-7-aza-6-azoniahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-5,7,9-trien-20-yl]ethanone?
The InChIKey is OMQARBMBOVPQHB-SXFJHZSKSA-O. The full InChI is InChI=1S/C30H36N2O6/c1-16-37-26-11-22-21-9-4-18-10-23-17(14-32(31-23)19-5-7-20(34)8-6-19)12-28(18,2)27(21)24(35)13-29(22,3)30(26,38-16)25(36)15-33/h5-8,10,14,16-17,21-22,24,26-27,33,35H,4,9,11-13,15H2,1-3H3/p+1/t16?,17?,21-,22-,24-,26+,27+,28-,29-,30+/m0/s1.
What are the key properties of 2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-6-(4-hydroxyphenyl)-2,18,21-trimethyl-17,19-dioxa-7-aza-6-azoniahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-5,7,9-trien-20-yl]ethanone?
2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-6-(4-hydroxyphenyl)-2,18,21-trimethyl-17,19-dioxa-7-aza-6-azoniahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-5,7,9-trien-20-yl]ethanone has a molecular weight of 521.63 g/mol, XLogP of 3.31, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-6-(4-hydroxyphenyl)-2,18,21-trimethyl-17,19-dioxa-7-aza-6-azoniahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-5,7,9-trien-20-yl]ethanone is sourced from PubChem (CID 58701691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).