(3R,5S,6S,10S,19R)-6-(dimethylamino)-23-fluoro-10,15-dihydroxy-19-(2-methylpropyl)-7,9,11,13-tetraoxo-20-propyl-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),15,22-triene-8-carboxamide

C31H41FN4O7 — CID 123346744

IUPAC(3R,5S,6S,10S,19R)-6-(dimethylamino)-23-fluoro-10,15-dihydroxy-19-(2-methylpropyl)-7,9,11,13-tetraoxo-20-propyl-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),15,22-triene-8-carboxamide
SMILESCCCN1Cc2c(F)c3c(c(O)c2NC[C@H]1CC(C)C)C(=O)C1C(=O)[C@]2(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3
InChIInChI=1S/C31H41FN4O7/c1-6-7-36-12-17-22(32)16-9-14-10-18-24(35(4)5)27(39)21(30(33)42)29(41)31(18,43)28(40)19(14)25(37)20(16)26(38)23(17)34-11-15(36)8-13(2)3/h13-15,18-19,21,24,34,38,43H,6-12H2,1-5H3,(H2,33,42)/t14-,15+,18-,19?,21?,24-,31-/m0/s1
InChIKeyRMHMXCKMDMHGAC-BXEXSVDPSA-N
MW600.69 g/mol
LogP1.06
Rot. Bonds6

About (3R,5S,6S,10S,19R)-6-(dimethylamino)-23-fluoro-10,15-dihydroxy-19-(2-methylpropyl)-7,9,11,13-tetraoxo-20-propyl-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),15,22-triene-8-carboxamide

(3R,5S,6S,10S,19R)-6-(dimethylamino)-23-fluoro-10,15-dihydroxy-19-(2-methylpropyl)-7,9,11,13-tetraoxo-20-propyl-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),15,22-triene-8-carboxamide (PubChem CID 123346744) has the molecular formula C31H41FN4O7 and a molecular weight of 600.69 g/mol. Its IUPAC name is (3R,5S,6S,10S,19R)-6-(dimethylamino)-23-fluoro-10,15-dihydroxy-19-(2-methylpropyl)-7,9,11,13-tetraoxo-20-propyl-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),15,22-triene-8-carboxamide.

Molecular Properties

Compound Name(3R,5S,6S,10S,19R)-6-(dimethylamino)-23-fluoro-10,15-dihydroxy-19-(2-methylpropyl)-7,9,11,13-tetraoxo-20-propyl-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),15,22-triene-8-carboxamide
PubChem CID123346744
Molecular FormulaC31H41FN4O7
Molecular Weight600.69 g/mol
Exact Mass600.30
IUPAC Name(3R,5S,6S,10S,19R)-6-(dimethylamino)-23-fluoro-10,15-dihydroxy-19-(2-methylpropyl)-7,9,11,13-tetraoxo-20-propyl-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),15,22-triene-8-carboxamide
SMILESCCCN1Cc2c(F)c3c(c(O)c2NC[C@H]1CC(C)C)C(=O)C1C(=O)[C@]2(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3
InChIInChI=1S/C31H41FN4O7/c1-6-7-36-12-17-22(32)16-9-14-10-18-24(35(4)5)27(39)21(30(33)42)29(41)31(18,43)28(40)19(14)25(37)20(16)26(38)23(17)34-11-15(36)8-13(2)3/h13-15,18-19,21,24,34,38,43H,6-12H2,1-5H3,(H2,33,42)/t14-,15+,18-,19?,21?,24-,31-/m0/s1
InChIKeyRMHMXCKMDMHGAC-BXEXSVDPSA-N
XLogP1.06
TPSA170.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.69
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R,5S,6S,10S,19R)-6-(dimethylamino)-23-fluoro-10,15-dihydroxy-19-(2-methylpropyl)-7,9,11,13-tetraoxo-20-propyl-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),15,22-triene-8-carboxamide with MolForge

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Related Compounds

(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,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91006923
(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
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(2-methylpropyl)amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123148657
(4S,4aS,5aR,12aS)-8-(diethylaminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123331104
4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(pentylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91200196
(4S,4aS,5aR,12aS)-8-(aminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123853314
(4S,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methylpropylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 56987979
(4S,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-[methyl(2-methylpropyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57279616
(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
(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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(4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10140925

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S,10S,19R)-6-(dimethylamino)-23-fluoro-10,15-dihydroxy-19-(2-methylpropyl)-7,9,11,13-tetraoxo-20-propyl-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),15,22-triene-8-carboxamide?
The IUPAC name of (3R,5S,6S,10S,19R)-6-(dimethylamino)-23-fluoro-10,15-dihydroxy-19-(2-methylpropyl)-7,9,11,13-tetraoxo-20-propyl-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),15,22-triene-8-carboxamide (CID 123346744) is (3R,5S,6S,10S,19R)-6-(dimethylamino)-23-fluoro-10,15-dihydroxy-19-(2-methylpropyl)-7,9,11,13-tetraoxo-20-propyl-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),15,22-triene-8-carboxamide.
What is the SMILES notation for (3R,5S,6S,10S,19R)-6-(dimethylamino)-23-fluoro-10,15-dihydroxy-19-(2-methylpropyl)-7,9,11,13-tetraoxo-20-propyl-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),15,22-triene-8-carboxamide?
The canonical SMILES for (3R,5S,6S,10S,19R)-6-(dimethylamino)-23-fluoro-10,15-dihydroxy-19-(2-methylpropyl)-7,9,11,13-tetraoxo-20-propyl-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),15,22-triene-8-carboxamide is CCCN1Cc2c(F)c3c(c(O)c2NC[C@H]1CC(C)C)C(=O)C1C(=O)[C@]2(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3.
What is the InChIKey of (3R,5S,6S,10S,19R)-6-(dimethylamino)-23-fluoro-10,15-dihydroxy-19-(2-methylpropyl)-7,9,11,13-tetraoxo-20-propyl-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),15,22-triene-8-carboxamide?
The InChIKey is RMHMXCKMDMHGAC-BXEXSVDPSA-N. The full InChI is InChI=1S/C31H41FN4O7/c1-6-7-36-12-17-22(32)16-9-14-10-18-24(35(4)5)27(39)21(30(33)42)29(41)31(18,43)28(40)19(14)25(37)20(16)26(38)23(17)34-11-15(36)8-13(2)3/h13-15,18-19,21,24,34,38,43H,6-12H2,1-5H3,(H2,33,42)/t14-,15+,18-,19?,21?,24-,31-/m0/s1.
What are the key properties of (3R,5S,6S,10S,19R)-6-(dimethylamino)-23-fluoro-10,15-dihydroxy-19-(2-methylpropyl)-7,9,11,13-tetraoxo-20-propyl-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),15,22-triene-8-carboxamide?
(3R,5S,6S,10S,19R)-6-(dimethylamino)-23-fluoro-10,15-dihydroxy-19-(2-methylpropyl)-7,9,11,13-tetraoxo-20-propyl-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),15,22-triene-8-carboxamide has a molecular weight of 600.69 g/mol, XLogP of 1.06, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S,10S,19R)-6-(dimethylamino)-23-fluoro-10,15-dihydroxy-19-(2-methylpropyl)-7,9,11,13-tetraoxo-20-propyl-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),15,22-triene-8-carboxamide is sourced from PubChem (CID 123346744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).