(1R,15S,19S,20S)-4,19-bis(dimethylamino)-10,15-dihydroxy-7-(2-methylbutan-2-yl)-12,14,16,18-tetraoxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9-triene-17-carboxamide

C30H40N4O7 — CID 123598013

IUPAC(1R,15S,19S,20S)-4,19-bis(dimethylamino)-10,15-dihydroxy-7-(2-methylbutan-2-yl)-12,14,16,18-tetraoxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9-triene-17-carboxamide
SMILESCCC(C)(C)N1Cc2c(O)c3c(c(N(C)C)c2C1)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1C3=O
InChIInChI=1S/C30H40N4O7/c1-8-29(2,3)34-11-15-16(12-34)23(35)19-14(21(15)32(4)5)9-13-10-17-22(33(6)7)25(37)20(28(31)40)27(39)30(17,41)26(38)18(13)24(19)36/h13,17-18,20,22,35,41H,8-12H2,1-7H3,(H2,31,40)/t13-,17-,18?,20?,22-,30-/m0/s1
InChIKeyWYPJJRMPIFHETL-QYOXXEQJSA-N
MW568.67 g/mol
LogP0.44
Rot. Bonds5

About (1R,15S,19S,20S)-4,19-bis(dimethylamino)-10,15-dihydroxy-7-(2-methylbutan-2-yl)-12,14,16,18-tetraoxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9-triene-17-carboxamide

(1R,15S,19S,20S)-4,19-bis(dimethylamino)-10,15-dihydroxy-7-(2-methylbutan-2-yl)-12,14,16,18-tetraoxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9-triene-17-carboxamide (PubChem CID 123598013) has the molecular formula C30H40N4O7 and a molecular weight of 568.67 g/mol. Its IUPAC name is (1R,15S,19S,20S)-4,19-bis(dimethylamino)-10,15-dihydroxy-7-(2-methylbutan-2-yl)-12,14,16,18-tetraoxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9-triene-17-carboxamide.

Molecular Properties

Compound Name(1R,15S,19S,20S)-4,19-bis(dimethylamino)-10,15-dihydroxy-7-(2-methylbutan-2-yl)-12,14,16,18-tetraoxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9-triene-17-carboxamide
PubChem CID123598013
Molecular FormulaC30H40N4O7
Molecular Weight568.67 g/mol
Exact Mass568.29
IUPAC Name(1R,15S,19S,20S)-4,19-bis(dimethylamino)-10,15-dihydroxy-7-(2-methylbutan-2-yl)-12,14,16,18-tetraoxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9-triene-17-carboxamide
SMILESCCC(C)(C)N1Cc2c(O)c3c(c(N(C)C)c2C1)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1C3=O
InChIInChI=1S/C30H40N4O7/c1-8-29(2,3)34-11-15-16(12-34)23(35)19-14(21(15)32(4)5)9-13-10-17-22(33(6)7)25(37)20(28(31)40)27(39)30(17,41)26(38)18(13)24(19)36/h13,17-18,20,22,35,41H,8-12H2,1-7H3,(H2,31,40)/t13-,17-,18?,20?,22-,30-/m0/s1
InChIKeyWYPJJRMPIFHETL-QYOXXEQJSA-N
XLogP0.44
TPSA161.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.67
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,15S,19S,20S)-4,19-bis(dimethylamino)-10,15-dihydroxy-7-(2-methylbutan-2-yl)-12,14,16,18-tetraoxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9-triene-17-carboxamide with MolForge

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Related Compounds

(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91023197
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91237509
(4S,4aS,5aR,12aS)-9-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 24886042
4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
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(4S,4aS,5aR,12aS)-9-amino-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123370787
8-chloro-9-[(2-chloroacetyl)amino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57306885
(6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide
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(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)-9-(2-bromopropanoylamino)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 56994294
(4S,4aS,5aR,12aS)-9-[(tert-butylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90706732
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(dimethylamino)methyl]-7-fluoro-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123895927
(4S,12aS)-9-amino-7-(tert-butylamino)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57006026

Frequently Asked Questions

What is the IUPAC name of (1R,15S,19S,20S)-4,19-bis(dimethylamino)-10,15-dihydroxy-7-(2-methylbutan-2-yl)-12,14,16,18-tetraoxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9-triene-17-carboxamide?
The IUPAC name of (1R,15S,19S,20S)-4,19-bis(dimethylamino)-10,15-dihydroxy-7-(2-methylbutan-2-yl)-12,14,16,18-tetraoxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9-triene-17-carboxamide (CID 123598013) is (1R,15S,19S,20S)-4,19-bis(dimethylamino)-10,15-dihydroxy-7-(2-methylbutan-2-yl)-12,14,16,18-tetraoxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9-triene-17-carboxamide.
What is the SMILES notation for (1R,15S,19S,20S)-4,19-bis(dimethylamino)-10,15-dihydroxy-7-(2-methylbutan-2-yl)-12,14,16,18-tetraoxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9-triene-17-carboxamide?
The canonical SMILES for (1R,15S,19S,20S)-4,19-bis(dimethylamino)-10,15-dihydroxy-7-(2-methylbutan-2-yl)-12,14,16,18-tetraoxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9-triene-17-carboxamide is CCC(C)(C)N1Cc2c(O)c3c(c(N(C)C)c2C1)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1C3=O.
What is the InChIKey of (1R,15S,19S,20S)-4,19-bis(dimethylamino)-10,15-dihydroxy-7-(2-methylbutan-2-yl)-12,14,16,18-tetraoxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9-triene-17-carboxamide?
The InChIKey is WYPJJRMPIFHETL-QYOXXEQJSA-N. The full InChI is InChI=1S/C30H40N4O7/c1-8-29(2,3)34-11-15-16(12-34)23(35)19-14(21(15)32(4)5)9-13-10-17-22(33(6)7)25(37)20(28(31)40)27(39)30(17,41)26(38)18(13)24(19)36/h13,17-18,20,22,35,41H,8-12H2,1-7H3,(H2,31,40)/t13-,17-,18?,20?,22-,30-/m0/s1.
What are the key properties of (1R,15S,19S,20S)-4,19-bis(dimethylamino)-10,15-dihydroxy-7-(2-methylbutan-2-yl)-12,14,16,18-tetraoxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9-triene-17-carboxamide?
(1R,15S,19S,20S)-4,19-bis(dimethylamino)-10,15-dihydroxy-7-(2-methylbutan-2-yl)-12,14,16,18-tetraoxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9-triene-17-carboxamide has a molecular weight of 568.67 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15S,19S,20S)-4,19-bis(dimethylamino)-10,15-dihydroxy-7-(2-methylbutan-2-yl)-12,14,16,18-tetraoxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9-triene-17-carboxamide is sourced from PubChem (CID 123598013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).