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

C28H34ClN3O7 — CID 58493350

IUPAC(1R,15R,19S,20S)-4-chloro-19-(dimethylamino)-10,12,15,16-tetrahydroxy-7-(2-methylbutan-2-yl)-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide
SMILESCCC(C)(C)N1Cc2c(O)c3c(c(Cl)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)C1=C3O
InChIInChI=1S/C28H34ClN3O7/c1-6-27(2,3)32-9-13-14(10-32)21(33)17-12(19(13)29)7-11-8-15-20(31(4)5)23(35)18(26(30)38)25(37)28(15,39)24(36)16(11)22(17)34/h11,15,20,33-34,37,39H,6-10H2,1-5H3,(H2,30,38)/t11-,15-,20-,28-/m0/s1
InChIKeyDAYYPWHLSDNGNA-GARWUSFVSA-N
MW560.05 g/mol
LogP2.12
Rot. Bonds4

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

(1R,15R,19S,20S)-4-chloro-19-(dimethylamino)-10,12,15,16-tetrahydroxy-7-(2-methylbutan-2-yl)-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide (PubChem CID 58493350) has the molecular formula C28H34ClN3O7 and a molecular weight of 560.05 g/mol. Its IUPAC name is (1R,15R,19S,20S)-4-chloro-19-(dimethylamino)-10,12,15,16-tetrahydroxy-7-(2-methylbutan-2-yl)-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide.

Molecular Properties

Compound Name(1R,15R,19S,20S)-4-chloro-19-(dimethylamino)-10,12,15,16-tetrahydroxy-7-(2-methylbutan-2-yl)-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide
PubChem CID58493350
Molecular FormulaC28H34ClN3O7
Molecular Weight560.05 g/mol
Exact Mass559.21
IUPAC Name(1R,15R,19S,20S)-4-chloro-19-(dimethylamino)-10,12,15,16-tetrahydroxy-7-(2-methylbutan-2-yl)-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide
SMILESCCC(C)(C)N1Cc2c(O)c3c(c(Cl)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)C1=C3O
InChIInChI=1S/C28H34ClN3O7/c1-6-27(2,3)32-9-13-14(10-32)21(33)17-12(19(13)29)7-11-8-15-20(31(4)5)23(35)18(26(30)38)25(37)28(15,39)24(36)16(11)22(17)34/h11,15,20,33-34,37,39H,6-10H2,1-5H3,(H2,30,38)/t11-,15-,20-,28-/m0/s1
InChIKeyDAYYPWHLSDNGNA-GARWUSFVSA-N
XLogP2.12
TPSA164.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.05
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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

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Related Compounds

(1R,15R,19S,20S)-7-tert-butyl-19-[ethyl(methyl)amino]-4-fluoro-10,12,15,16-tetrahydroxy-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide
CID 73386731
(4S,12aR)-9-amino-8-chloro-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70138478
(6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;trihydrochloride
CID 90664802
(1R,15R,19S,20S)-19-(dimethylamino)-4-fluoro-10,12,15,16-tetrahydroxy-7-[(2R)-3-methylbutan-2-yl]-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide
CID 58493268
(6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-3-(2-methylpropylamino)-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
CID 54730294
(4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476272
[(6aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]azanide;yttrium
CID 59144436
(6aR,10S,10aS,11aR)-3-amino-10-(dimethylamino)-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
CID 54730311
(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[3,3-dimethylbutyl(methyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67813837
(4S,4aS,5aR,12aR)-9-tert-butyl-7-(1-chloroethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505568
(4S,4aS,5aR,12aR)-7-(aminomethyl)-4-(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 163707433
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91810538

Frequently Asked Questions

What is the IUPAC name of (1R,15R,19S,20S)-4-chloro-19-(dimethylamino)-10,12,15,16-tetrahydroxy-7-(2-methylbutan-2-yl)-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide?
The IUPAC name of (1R,15R,19S,20S)-4-chloro-19-(dimethylamino)-10,12,15,16-tetrahydroxy-7-(2-methylbutan-2-yl)-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide (CID 58493350) is (1R,15R,19S,20S)-4-chloro-19-(dimethylamino)-10,12,15,16-tetrahydroxy-7-(2-methylbutan-2-yl)-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide.
What is the SMILES notation for (1R,15R,19S,20S)-4-chloro-19-(dimethylamino)-10,12,15,16-tetrahydroxy-7-(2-methylbutan-2-yl)-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide?
The canonical SMILES for (1R,15R,19S,20S)-4-chloro-19-(dimethylamino)-10,12,15,16-tetrahydroxy-7-(2-methylbutan-2-yl)-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide is CCC(C)(C)N1Cc2c(O)c3c(c(Cl)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)C1=C3O.
What is the InChIKey of (1R,15R,19S,20S)-4-chloro-19-(dimethylamino)-10,12,15,16-tetrahydroxy-7-(2-methylbutan-2-yl)-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide?
The InChIKey is DAYYPWHLSDNGNA-GARWUSFVSA-N. The full InChI is InChI=1S/C28H34ClN3O7/c1-6-27(2,3)32-9-13-14(10-32)21(33)17-12(19(13)29)7-11-8-15-20(31(4)5)23(35)18(26(30)38)25(37)28(15,39)24(36)16(11)22(17)34/h11,15,20,33-34,37,39H,6-10H2,1-5H3,(H2,30,38)/t11-,15-,20-,28-/m0/s1.
What are the key properties of (1R,15R,19S,20S)-4-chloro-19-(dimethylamino)-10,12,15,16-tetrahydroxy-7-(2-methylbutan-2-yl)-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide?
(1R,15R,19S,20S)-4-chloro-19-(dimethylamino)-10,12,15,16-tetrahydroxy-7-(2-methylbutan-2-yl)-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide has a molecular weight of 560.05 g/mol, XLogP of 2.12, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15R,19S,20S)-4-chloro-19-(dimethylamino)-10,12,15,16-tetrahydroxy-7-(2-methylbutan-2-yl)-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide is sourced from PubChem (CID 58493350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).