(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

C31H39ClN2O5 — CID 156622457

IUPAC(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
SMILESCN1CCCCCCCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@](O)(C(=O)O)CC1=O
InChIInChI=1S/C31H39ClN2O5/c1-33-15-6-4-2-3-5-7-16-34-20-30(14-8-9-22-17-24(32)11-12-25(22)30)21-39-27-13-10-23(18-26(27)34)31(38,29(36)37)19-28(33)35/h10-13,17-18,38H,2-9,14-16,19-21H2,1H3,(H,36,37)/t30-,31-/m0/s1
InChIKeyAQTBEYIYZTUDHT-CONSDPRKSA-N
MW555.12 g/mol
LogP5.29
Rot. Bonds1

About (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

(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 (PubChem CID 156622457) has the molecular formula C31H39ClN2O5 and a molecular weight of 555.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156622457
Molecular FormulaC31H39ClN2O5
Molecular Weight555.12 g/mol
Exact Mass554.25
IUPAC Name(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
SMILESCN1CCCCCCCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@](O)(C(=O)O)CC1=O
InChIInChI=1S/C31H39ClN2O5/c1-33-15-6-4-2-3-5-7-16-34-20-30(14-8-9-22-17-24(32)11-12-25(22)30)21-39-27-13-10-23(18-26(27)34)31(38,29(36)37)19-28(33)35/h10-13,17-18,38H,2-9,14-16,19-21H2,1H3,(H,36,37)/t30-,31-/m0/s1
InChIKeyAQTBEYIYZTUDHT-CONSDPRKSA-N
XLogP5.29
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.12
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
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,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
(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
(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
(3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-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 156622486
(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
(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
(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-methylidenespiro[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 157143528
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
(3'R,4S,6'R,7'S,8'Z,15'R)-N-(azetidin-1-ylsulfonyl)-7-chloro-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'-carboxamide
CID 156622649

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCCCCCCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@](O)(C(=O)O)CC1=O.
What is the InChIKey of (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?
The InChIKey is AQTBEYIYZTUDHT-CONSDPRKSA-N. The full InChI is InChI=1S/C31H39ClN2O5/c1-33-15-6-4-2-3-5-7-16-34-20-30(14-8-9-22-17-24(32)11-12-25(22)30)21-39-27-13-10-23(18-26(27)34)31(38,29(36)37)19-28(33)35/h10-13,17-18,38H,2-9,14-16,19-21H2,1H3,(H,36,37)/t30-,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 555.12 g/mol, XLogP of 5.29, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156622457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).