[(1S,13R,14S,17S,19S)-7-amino-10-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azoniapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,6,8,10-tetraen-19-yl] acetate chloride

C25H35ClN2O4 — CID 11123439

IUPAC[(1S,13R,14S,17S,19S)-7-amino-10-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azoniapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,6,8,10-tetraen-19-yl] acetate chloride
SMILESCC(=O)O[C@H]1CC[C@@]23Oc4c(c(O)cc5c4C[NH+]=C5N)C[C@]2(C)[C@@H](C)CC[C@H]3C1(C)C.[Cl-]
InChIInChI=1S/C25H34N2O4.ClH/c1-13-6-7-19-23(3,4)20(30-14(2)28)8-9-25(19)24(13,5)11-16-18(29)10-15-17(21(16)31-25)12-27-22(15)26;/h10,13,19-20,29H,6-9,11-12H2,1-5H3,(H2,26,27);1H/t13-,19-,20-,24+,25-;/m0./s1
InChIKeyLDIBGFAJZYSEFE-QFNLXKDASA-N
MW463.02 g/mol
LogP-0.83
Rot. Bonds1

About [(1S,13R,14S,17S,19S)-7-amino-10-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azoniapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,6,8,10-tetraen-19-yl] acetate chloride

[(1S,13R,14S,17S,19S)-7-amino-10-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azoniapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,6,8,10-tetraen-19-yl] acetate chloride (PubChem CID 11123439) has the molecular formula C25H35ClN2O4 and a molecular weight of 463.02 g/mol. Its IUPAC name is [(1S,13R,14S,17S,19S)-7-amino-10-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azoniapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,6,8,10-tetraen-19-yl] acetate chloride.

Molecular Properties

Compound Name[(1S,13R,14S,17S,19S)-7-amino-10-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azoniapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,6,8,10-tetraen-19-yl] acetate chloride
PubChem CID11123439
Molecular FormulaC25H35ClN2O4
Molecular Weight463.02 g/mol
Exact Mass462.23
IUPAC Name[(1S,13R,14S,17S,19S)-7-amino-10-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azoniapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,6,8,10-tetraen-19-yl] acetate chloride
SMILESCC(=O)O[C@H]1CC[C@@]23Oc4c(c(O)cc5c4C[NH+]=C5N)C[C@]2(C)[C@@H](C)CC[C@H]3C1(C)C.[Cl-]
InChIInChI=1S/C25H34N2O4.ClH/c1-13-6-7-19-23(3,4)20(30-14(2)28)8-9-25(19)24(13,5)11-16-18(29)10-15-17(21(16)31-25)12-27-22(15)26;/h10,13,19-20,29H,6-9,11-12H2,1-5H3,(H2,26,27);1H/t13-,19-,20-,24+,25-;/m0./s1
InChIKeyLDIBGFAJZYSEFE-QFNLXKDASA-N
XLogP-0.83
TPSA95.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.02
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(1S,13R,14S,17S,19S)-7-amino-10-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azoniapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,6,8,10-tetraen-19-yl] acetate chloride with MolForge

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Related Compounds

N-[(1S,13R,14S,17S,19S)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl]acetamide
CID 154201202
[(1S,13R,14S,17S,19S)-10-hydroxy-20-hydroxyimino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl] acetate
CID 154157564
[7'-formyl-4'-hydroxy-6'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2-yl] acetate
CID 162922516
[(2S,3R,4aS,5R,6R,8aS)-3,4'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-2-yl] acetate
CID 170989078
[1,1,4a,6-tetramethyl-5'-(2-oxoethylidene)spiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-yl] acetate
CID 75146143
(3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one
CID 23955789
[(2R,3R,4aR,7S,8S,8aR)-7'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-2-yl] acetate
CID 124864712
(2R,3S,4aS,7S,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-6'-one
CID 170990545
(2S)-2-[(3S,7R,8R,8aS)-3-acetyloxy-2,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid
CID 23955790
(2S)-2-[(3S,4aR,7R,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-hydroxypropanoic acid
CID 163138572
(1S,13R,14S,17S)-20-amino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxamide
CID 70286629
(1S,13R,14S,17S)-20-acetamido-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxylic acid
CID 70286913

Frequently Asked Questions

What is the IUPAC name of [(1S,13R,14S,17S,19S)-7-amino-10-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azoniapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,6,8,10-tetraen-19-yl] acetate chloride?
The IUPAC name of [(1S,13R,14S,17S,19S)-7-amino-10-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azoniapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,6,8,10-tetraen-19-yl] acetate chloride (CID 11123439) is [(1S,13R,14S,17S,19S)-7-amino-10-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azoniapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,6,8,10-tetraen-19-yl] acetate chloride.
What is the SMILES notation for [(1S,13R,14S,17S,19S)-7-amino-10-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azoniapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,6,8,10-tetraen-19-yl] acetate chloride?
The canonical SMILES for [(1S,13R,14S,17S,19S)-7-amino-10-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azoniapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,6,8,10-tetraen-19-yl] acetate chloride is CC(=O)O[C@H]1CC[C@@]23Oc4c(c(O)cc5c4C[NH+]=C5N)C[C@]2(C)[C@@H](C)CC[C@H]3C1(C)C.[Cl-].
What is the InChIKey of [(1S,13R,14S,17S,19S)-7-amino-10-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azoniapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,6,8,10-tetraen-19-yl] acetate chloride?
The InChIKey is LDIBGFAJZYSEFE-QFNLXKDASA-N. The full InChI is InChI=1S/C25H34N2O4.ClH/c1-13-6-7-19-23(3,4)20(30-14(2)28)8-9-25(19)24(13,5)11-16-18(29)10-15-17(21(16)31-25)12-27-22(15)26;/h10,13,19-20,29H,6-9,11-12H2,1-5H3,(H2,26,27);1H/t13-,19-,20-,24+,25-;/m0./s1.
What are the key properties of [(1S,13R,14S,17S,19S)-7-amino-10-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azoniapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,6,8,10-tetraen-19-yl] acetate chloride?
[(1S,13R,14S,17S,19S)-7-amino-10-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azoniapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,6,8,10-tetraen-19-yl] acetate chloride has a molecular weight of 463.02 g/mol, XLogP of -0.83, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,13R,14S,17S,19S)-7-amino-10-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azoniapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,6,8,10-tetraen-19-yl] acetate chloride is sourced from PubChem (CID 11123439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).