(15S,16S,20R)-16-(dimethylamino)-2,20-dihydroxy-6-(2-methylprop-1-enyl)-17,19,21-trioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11-hexaene-18-carboxamide

C26H25N3O7 — CID 91059899

IUPAC(15S,16S,20R)-16-(dimethylamino)-2,20-dihydroxy-6-(2-methylprop-1-enyl)-17,19,21-trioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11-hexaene-18-carboxamide
SMILESCC(C)=Cc1nc2ccc3cc4c(c(O)c3c2o1)C(=O)[C@]1(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C4
InChIInChI=1S/C26H25N3O7/c1-10(2)7-15-28-14-6-5-11-8-12-9-13-19(29(3)4)21(31)18(25(27)34)24(33)26(13,35)23(32)17(12)20(30)16(11)22(14)36-15/h5-8,13,18-19,30,35H,9H2,1-4H3,(H2,27,34)/t13-,18?,19-,26-/m0/s1
InChIKeyFIQQJXCELFRBOZ-DVQZMXRZSA-N
MW491.50 g/mol
LogP1.38
Rot. Bonds3

About (15S,16S,20R)-16-(dimethylamino)-2,20-dihydroxy-6-(2-methylprop-1-enyl)-17,19,21-trioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11-hexaene-18-carboxamide

(15S,16S,20R)-16-(dimethylamino)-2,20-dihydroxy-6-(2-methylprop-1-enyl)-17,19,21-trioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11-hexaene-18-carboxamide (PubChem CID 91059899) has the molecular formula C26H25N3O7 and a molecular weight of 491.50 g/mol. Its IUPAC name is (15S,16S,20R)-16-(dimethylamino)-2,20-dihydroxy-6-(2-methylprop-1-enyl)-17,19,21-trioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11-hexaene-18-carboxamide.

Molecular Properties

Compound Name(15S,16S,20R)-16-(dimethylamino)-2,20-dihydroxy-6-(2-methylprop-1-enyl)-17,19,21-trioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11-hexaene-18-carboxamide
PubChem CID91059899
Molecular FormulaC26H25N3O7
Molecular Weight491.50 g/mol
Exact Mass491.17
IUPAC Name(15S,16S,20R)-16-(dimethylamino)-2,20-dihydroxy-6-(2-methylprop-1-enyl)-17,19,21-trioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11-hexaene-18-carboxamide
SMILESCC(C)=Cc1nc2ccc3cc4c(c(O)c3c2o1)C(=O)[C@]1(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C4
InChIInChI=1S/C26H25N3O7/c1-10(2)7-15-28-14-6-5-11-8-12-9-13-19(29(3)4)21(31)18(25(27)34)24(33)26(13,35)23(32)17(12)20(30)16(11)22(14)36-15/h5-8,13,18-19,30,35H,9H2,1-4H3,(H2,27,34)/t13-,18?,19-,26-/m0/s1
InChIKeyFIQQJXCELFRBOZ-DVQZMXRZSA-N
XLogP1.38
TPSA164.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (15S,16S,20R)-16-(dimethylamino)-2,20-dihydroxy-6-(2-methylprop-1-enyl)-17,19,21-trioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11-hexaene-18-carboxamide with MolForge

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Related Compounds

(15S,16S,20R)-16-(dimethylamino)-6-[4-(dimethylamino)phenyl]-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11,18-heptaene-18-carboxamide
CID 58801846
(4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 91343594
(4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-7-(methoxymethyl)-9-(2-methylpropyl)-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 90944796
(4aS,12aR)-10,11,12a-trihydroxy-4-(hydroxyamino)-1,3,12-trioxo-7-pyrazin-2-yl-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 136652218
(4R,4aR,5aS,12aS)-9-acetyl-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123739990
(4S,12aS)-8-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57299995
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123253970
(4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-8-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide
CID 123844435
(4S,4aS,5aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 172873965
(4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-10-[(2-methylazetidin-1-yl)methyl]-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide
CID 123569907
(13R,15S,16S,20S)-10,16-bis(dimethylamino)-20-hydroxy-6-(4-methylphenyl)-2,17,19,21-tetraoxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-3,6,8,10-tetraene-18-carboxamide
CID 91058667
(4S,12aS)-7-bromo-4-(dimethylamino)-9-formyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90979072

Frequently Asked Questions

What is the IUPAC name of (15S,16S,20R)-16-(dimethylamino)-2,20-dihydroxy-6-(2-methylprop-1-enyl)-17,19,21-trioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11-hexaene-18-carboxamide?
The IUPAC name of (15S,16S,20R)-16-(dimethylamino)-2,20-dihydroxy-6-(2-methylprop-1-enyl)-17,19,21-trioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11-hexaene-18-carboxamide (CID 91059899) is (15S,16S,20R)-16-(dimethylamino)-2,20-dihydroxy-6-(2-methylprop-1-enyl)-17,19,21-trioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11-hexaene-18-carboxamide.
What is the SMILES notation for (15S,16S,20R)-16-(dimethylamino)-2,20-dihydroxy-6-(2-methylprop-1-enyl)-17,19,21-trioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11-hexaene-18-carboxamide?
The canonical SMILES for (15S,16S,20R)-16-(dimethylamino)-2,20-dihydroxy-6-(2-methylprop-1-enyl)-17,19,21-trioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11-hexaene-18-carboxamide is CC(C)=Cc1nc2ccc3cc4c(c(O)c3c2o1)C(=O)[C@]1(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C4.
What is the InChIKey of (15S,16S,20R)-16-(dimethylamino)-2,20-dihydroxy-6-(2-methylprop-1-enyl)-17,19,21-trioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11-hexaene-18-carboxamide?
The InChIKey is FIQQJXCELFRBOZ-DVQZMXRZSA-N. The full InChI is InChI=1S/C26H25N3O7/c1-10(2)7-15-28-14-6-5-11-8-12-9-13-19(29(3)4)21(31)18(25(27)34)24(33)26(13,35)23(32)17(12)20(30)16(11)22(14)36-15/h5-8,13,18-19,30,35H,9H2,1-4H3,(H2,27,34)/t13-,18?,19-,26-/m0/s1.
What are the key properties of (15S,16S,20R)-16-(dimethylamino)-2,20-dihydroxy-6-(2-methylprop-1-enyl)-17,19,21-trioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11-hexaene-18-carboxamide?
(15S,16S,20R)-16-(dimethylamino)-2,20-dihydroxy-6-(2-methylprop-1-enyl)-17,19,21-trioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11-hexaene-18-carboxamide has a molecular weight of 491.50 g/mol, XLogP of 1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,16S,20R)-16-(dimethylamino)-2,20-dihydroxy-6-(2-methylprop-1-enyl)-17,19,21-trioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11-hexaene-18-carboxamide is sourced from PubChem (CID 91059899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).