(12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxamide

C32H42ClN3O4 — CID 139477752

IUPAC(12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxamide
SMILESC[C@@H]1C(=O)N(C)CCCCCCCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@]1(O)C(N)=O
InChIInChI=1S/C32H42ClN3O4/c1-22-29(37)35(2)16-7-5-3-4-6-8-17-36-20-31(15-9-10-23-18-25(33)12-13-26(23)31)21-40-28-14-11-24(19-27(28)36)32(22,39)30(34)38/h11-14,18-19,22,39H,3-10,15-17,20-21H2,1-2H3,(H2,34,38)/t22-,31+,32+/m1/s1
InChIKeyCOENJUZJFLXONZ-PDXWSVEKSA-N
MW568.16 g/mol
LogP4.93
Rot. Bonds1

About (12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxamide

(12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxamide (PubChem CID 139477752) has the molecular formula C32H42ClN3O4 and a molecular weight of 568.16 g/mol. Its IUPAC name is (12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxamide.

Molecular Properties

Compound Name(12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxamide
PubChem CID139477752
Molecular FormulaC32H42ClN3O4
Molecular Weight568.16 g/mol
Exact Mass567.29
IUPAC Name(12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxamide
SMILESC[C@@H]1C(=O)N(C)CCCCCCCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@]1(O)C(N)=O
InChIInChI=1S/C32H42ClN3O4/c1-22-29(37)35(2)16-7-5-3-4-6-8-17-36-20-31(15-9-10-23-18-25(33)12-13-26(23)31)21-40-28-14-11-24(19-27(28)36)32(22,39)30(34)38/h11-14,18-19,22,39H,3-10,15-17,20-21H2,1-2H3,(H2,34,38)/t22-,31+,32+/m1/s1
InChIKeyCOENJUZJFLXONZ-PDXWSVEKSA-N
XLogP4.93
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.16
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxamide with MolForge

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Related Compounds

(7E,12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-7,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxylic acid
CID 153341224
(13S,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxylic acid
CID 156622457
(13R,20S)-13-acetyl-7'-chloro-13-hydroxy-10-methylspiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-11-one;(13S,20S)-13-acetyl-7'-chloro-13-hydroxy-10-methylspiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-11-one;(7E,12S,13R,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-7,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxylic acid;(7E,12R,13R,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-7,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxylic acid;(7E,12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-7,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxylic acid;(7E,12R,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-7,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxylic acid
CID 160525799
2-[[(13R,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid;2-[[(13S,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid
CID 159913670
(6E,13R,20S)-7'-chloro-13-hydroxy-13-(hydroxymethyl)-10-methylspiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-11-one
CID 156622414
(5E,11S,18S)-7'-chloro-11-hydroxy-8-methyl-9-oxospiro[16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-18,4'-2,3-dihydro-1H-naphthalene]-11-carboxylic acid
CID 153341108
(5Z,11R,18S)-7'-chloro-11-hydroxy-8-methyl-9-oxospiro[16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-18,4'-2,3-dihydro-1H-naphthalene]-11-carboxylic acid
CID 156622396
(6E,11R,12S,19S)-7'-chloro-12-hydroxy-9,11-dimethylspiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-10-one
CID 156622636
(6E,12S,19S)-7'-chloro-12-hydroxy-9-methyl-10-methylidenespiro[17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraene-19,4'-2,3-dihydro-1H-naphthalene]-12-carboxylic acid
CID 158826496
(3'R,4S,6'R,7'S,8'E,14'S,15'R)-7-chloro-14'-ethyl-7',15'-dihydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,14'R,15'R)-7-chloro-14'-ethyl-7',15'-dihydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,14'S,15'S)-7-chloro-14'-ethyl-7',15'-dihydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,14'R,15'S)-7-chloro-14'-ethyl-7',15'-dihydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid
CID 160734363
(3'R,4S,6'R,7'S,8'E,14'S,15'R)-7-chloro-14'-ethyl-7',15'-dihydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid
CID 156622443
methyl (3'R,4S,6'R,8'E,15'S)-7-chloro-15'-hydroxy-12'-methyl-7',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylate
CID 156622536

Frequently Asked Questions

What is the IUPAC name of (12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxamide?
The IUPAC name of (12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxamide (CID 139477752) is (12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxamide.
What is the SMILES notation for (12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxamide?
The canonical SMILES for (12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxamide is C[C@@H]1C(=O)N(C)CCCCCCCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@]1(O)C(N)=O.
What is the InChIKey of (12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxamide?
The InChIKey is COENJUZJFLXONZ-PDXWSVEKSA-N. The full InChI is InChI=1S/C32H42ClN3O4/c1-22-29(37)35(2)16-7-5-3-4-6-8-17-36-20-31(15-9-10-23-18-25(33)12-13-26(23)31)21-40-28-14-11-24(19-27(28)36)32(22,39)30(34)38/h11-14,18-19,22,39H,3-10,15-17,20-21H2,1-2H3,(H2,34,38)/t22-,31+,32+/m1/s1.
What are the key properties of (12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxamide?
(12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxamide has a molecular weight of 568.16 g/mol, XLogP of 4.93, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,13S,20S)-7'-chloro-13-hydroxy-10,12-dimethyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxamide is sourced from PubChem (CID 139477752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).