(13R,15S,16S)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(4-phenylmethoxyphenyl)-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide

C37H36N4O8 — CID 67404474

IUPAC(13R,15S,16S)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(4-phenylmethoxyphenyl)-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide
SMILESCN(C)c1cc2nc(-c3ccc(OCc4ccccc4)cc3)oc2c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
InChIInChI=1S/C37H36N4O8/c1-40(2)25-16-24-32(49-36(39-24)19-10-12-21(13-11-19)48-17-18-8-6-5-7-9-18)27-22(25)14-20-15-23-29(41(3)4)31(43)28(35(38)46)34(45)37(23,47)33(44)26(20)30(27)42/h5-13,16,20,23,29,42,45,47H,14-15,17H2,1-4H3,(H2,38,46)/t20-,23-,29-,37?/m0/s1
InChIKeyAAASHGIXISQLQS-ICYNWLQGSA-N
MW664.72 g/mol
LogP3.71
Rot. Bonds7

About (13R,15S,16S)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(4-phenylmethoxyphenyl)-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide

(13R,15S,16S)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(4-phenylmethoxyphenyl)-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide (PubChem CID 67404474) has the molecular formula C37H36N4O8 and a molecular weight of 664.72 g/mol. Its IUPAC name is (13R,15S,16S)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(4-phenylmethoxyphenyl)-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide.

Molecular Properties

Compound Name(13R,15S,16S)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(4-phenylmethoxyphenyl)-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide
PubChem CID67404474
Molecular FormulaC37H36N4O8
Molecular Weight664.72 g/mol
Exact Mass664.25
IUPAC Name(13R,15S,16S)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(4-phenylmethoxyphenyl)-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide
SMILESCN(C)c1cc2nc(-c3ccc(OCc4ccccc4)cc3)oc2c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
InChIInChI=1S/C37H36N4O8/c1-40(2)25-16-24-32(49-36(39-24)19-10-12-21(13-11-19)48-17-18-8-6-5-7-9-18)27-22(25)14-20-15-23-29(41(3)4)31(43)28(35(38)46)34(45)37(23,47)33(44)26(20)30(27)42/h5-13,16,20,23,29,42,45,47H,14-15,17H2,1-4H3,(H2,38,46)/t20-,23-,29-,37?/m0/s1
InChIKeyAAASHGIXISQLQS-ICYNWLQGSA-N
XLogP3.71
TPSA179.66 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.72
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (13R,15S,16S)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(4-phenylmethoxyphenyl)-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide with MolForge

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Related Compounds

(13R,15S,16S,20R)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-pyridin-4-yl-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide
CID 58801879
(16S,20R)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(pyrrolidin-1-ylmethyl)-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide
CID 54711250
4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680945
(4aR,5aR,12aS)-9-(benzylamino)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476327
(4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-phenylmethoxyacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 69200505
(4S,12aR)-9-[(benzylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653859
(4S,4aS,5aR,12aR)-9-[(benzylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54707082
(4aS,5aR,12aR)-9-[(N'-benzylcarbamimidoyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59979752
bis((4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);oxalic acid
CID 174922378
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-hydroxybenzoic acid
CID 175151376
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54749604
(4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-phenylethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59979728

Frequently Asked Questions

What is the IUPAC name of (13R,15S,16S)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(4-phenylmethoxyphenyl)-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide?
The IUPAC name of (13R,15S,16S)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(4-phenylmethoxyphenyl)-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide (CID 67404474) is (13R,15S,16S)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(4-phenylmethoxyphenyl)-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide.
What is the SMILES notation for (13R,15S,16S)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(4-phenylmethoxyphenyl)-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide?
The canonical SMILES for (13R,15S,16S)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(4-phenylmethoxyphenyl)-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide is CN(C)c1cc2nc(-c3ccc(OCc4ccccc4)cc3)oc2c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.
What is the InChIKey of (13R,15S,16S)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(4-phenylmethoxyphenyl)-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide?
The InChIKey is AAASHGIXISQLQS-ICYNWLQGSA-N. The full InChI is InChI=1S/C37H36N4O8/c1-40(2)25-16-24-32(49-36(39-24)19-10-12-21(13-11-19)48-17-18-8-6-5-7-9-18)27-22(25)14-20-15-23-29(41(3)4)31(43)28(35(38)46)34(45)37(23,47)33(44)26(20)30(27)42/h5-13,16,20,23,29,42,45,47H,14-15,17H2,1-4H3,(H2,38,46)/t20-,23-,29-,37?/m0/s1.
What are the key properties of (13R,15S,16S)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(4-phenylmethoxyphenyl)-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide?
(13R,15S,16S)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(4-phenylmethoxyphenyl)-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide has a molecular weight of 664.72 g/mol, XLogP of 3.71, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,15S,16S)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(4-phenylmethoxyphenyl)-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide is sourced from PubChem (CID 67404474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).