(11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;[1-(2-phosphonooxynaphthalen-1-yl)naphthalen-2-yl] dihydrogen phosphate

C44H42N2O11P2S — CID 88658591

IUPAC(11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;[1-(2-phosphonooxynaphthalen-1-yl)naphthalen-2-yl] dihydrogen phosphate
SMILESCOc1ccc([C@@H]2Sc3cccc4cccc(c34)N(CCN(C)C)C(=O)[C@@H]2O)cc1.O=P(O)(O)Oc1ccc2ccccc2c1-c1c(OP(=O)(O)O)ccc2ccccc12
InChIInChI=1S/C24H26N2O3S.C20H16O8P2/c1-25(2)14-15-26-19-8-4-6-16-7-5-9-20(21(16)19)30-23(22(27)24(26)28)17-10-12-18(29-3)13-11-17;21-29(22,23)27-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)28-30(24,25)26/h4-13,22-23,27H,14-15H2,1-3H3;1-12H,(H2,21,22,23)(H2,24,25,26)/t22-,23+;/m1./s1
InChIKeyBLMRWCZUPUYTOL-RFPXDPOKSA-N
MW868.84 g/mol
LogP8.55
Rot. Bonds10

About (11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;[1-(2-phosphonooxynaphthalen-1-yl)naphthalen-2-yl] dihydrogen phosphate

(11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;[1-(2-phosphonooxynaphthalen-1-yl)naphthalen-2-yl] dihydrogen phosphate (PubChem CID 88658591) has the molecular formula C44H42N2O11P2S and a molecular weight of 868.84 g/mol. Its IUPAC name is (11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;[1-(2-phosphonooxynaphthalen-1-yl)naphthalen-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name(11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;[1-(2-phosphonooxynaphthalen-1-yl)naphthalen-2-yl] dihydrogen phosphate
PubChem CID88658591
Molecular FormulaC44H42N2O11P2S
Molecular Weight868.84 g/mol
Exact Mass868.20
IUPAC Name(11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;[1-(2-phosphonooxynaphthalen-1-yl)naphthalen-2-yl] dihydrogen phosphate
SMILESCOc1ccc([C@@H]2Sc3cccc4cccc(c34)N(CCN(C)C)C(=O)[C@@H]2O)cc1.O=P(O)(O)Oc1ccc2ccccc2c1-c1c(OP(=O)(O)O)ccc2ccccc12
InChIInChI=1S/C24H26N2O3S.C20H16O8P2/c1-25(2)14-15-26-19-8-4-6-16-7-5-9-20(21(16)19)30-23(22(27)24(26)28)17-10-12-18(29-3)13-11-17;21-29(22,23)27-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)28-30(24,25)26/h4-13,22-23,27H,14-15H2,1-3H3;1-12H,(H2,21,22,23)(H2,24,25,26)/t22-,23+;/m1./s1
InChIKeyBLMRWCZUPUYTOL-RFPXDPOKSA-N
XLogP8.55
TPSA186.53 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.84
LogP ≤ 58.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;[1-(2-phosphonooxynaphthalen-1-yl)naphthalen-2-yl] dihydrogen phosphate with MolForge

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Related Compounds

(11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;hydrochloride
CID 18606604
(2R,3R)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one
CID 15687451
5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one
CID 15687452
5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-9-phenylmethoxy-2,3-dihydro-1,5-benzothiazepin-4-one
CID 76753630
(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
CID 70510120
2,2,2-trifluoro-N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylacetamide
CID 139738751
(2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrate;hydrochloride
CID 67937155
[(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl] trifluoromethanesulfonate
CID 89102010
acetic acid;5-[2-[di(propan-2-yl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 67938667
[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] carbonochloridate
CID 18602240
4-O-[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 1-O-[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] butanedioate
CID 22844476
(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-propan-2-yloxy-2,3-dihydro-1,5-benzothiazepin-4-one
CID 90335473

Frequently Asked Questions

What is the IUPAC name of (11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;[1-(2-phosphonooxynaphthalen-1-yl)naphthalen-2-yl] dihydrogen phosphate?
The IUPAC name of (11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;[1-(2-phosphonooxynaphthalen-1-yl)naphthalen-2-yl] dihydrogen phosphate (CID 88658591) is (11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;[1-(2-phosphonooxynaphthalen-1-yl)naphthalen-2-yl] dihydrogen phosphate.
What is the SMILES notation for (11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;[1-(2-phosphonooxynaphthalen-1-yl)naphthalen-2-yl] dihydrogen phosphate?
The canonical SMILES for (11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;[1-(2-phosphonooxynaphthalen-1-yl)naphthalen-2-yl] dihydrogen phosphate is COc1ccc([C@@H]2Sc3cccc4cccc(c34)N(CCN(C)C)C(=O)[C@@H]2O)cc1.O=P(O)(O)Oc1ccc2ccccc2c1-c1c(OP(=O)(O)O)ccc2ccccc12.
What is the InChIKey of (11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;[1-(2-phosphonooxynaphthalen-1-yl)naphthalen-2-yl] dihydrogen phosphate?
The InChIKey is BLMRWCZUPUYTOL-RFPXDPOKSA-N. The full InChI is InChI=1S/C24H26N2O3S.C20H16O8P2/c1-25(2)14-15-26-19-8-4-6-16-7-5-9-20(21(16)19)30-23(22(27)24(26)28)17-10-12-18(29-3)13-11-17;21-29(22,23)27-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)28-30(24,25)26/h4-13,22-23,27H,14-15H2,1-3H3;1-12H,(H2,21,22,23)(H2,24,25,26)/t22-,23+;/m1./s1.
What are the key properties of (11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;[1-(2-phosphonooxynaphthalen-1-yl)naphthalen-2-yl] dihydrogen phosphate?
(11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;[1-(2-phosphonooxynaphthalen-1-yl)naphthalen-2-yl] dihydrogen phosphate has a molecular weight of 868.84 g/mol, XLogP of 8.55, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;[1-(2-phosphonooxynaphthalen-1-yl)naphthalen-2-yl] dihydrogen phosphate is sourced from PubChem (CID 88658591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).