2-fluoroethyl N-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate

C30H30FN3O9 — CID 91437568

IUPAC2-fluoroethyl N-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(NC(=O)OCCF)cc5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C30H30FN3O9/c1-34(2)23-18-12-14-11-17-16(13-3-5-15(6-4-13)33-29(41)43-10-9-31)7-8-19(35)21(17)24(36)20(14)26(38)30(18,42)27(39)22(25(23)37)28(32)40/h3-8,14,18,20,22-23,35,42H,9-12H2,1-2H3,(H2,32,40)(H,33,41)/t14-,18-,20?,22?,23-,30-/m0/s1
InChIKeyKNXCNDISGGAVFK-SRXMHMBUSA-N
MW595.58 g/mol
LogP1.05
Rot. Bonds6

About 2-fluoroethyl N-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate

2-fluoroethyl N-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate (PubChem CID 91437568) has the molecular formula C30H30FN3O9 and a molecular weight of 595.58 g/mol. Its IUPAC name is 2-fluoroethyl N-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate.

Molecular Properties

Compound Name2-fluoroethyl N-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate
PubChem CID91437568
Molecular FormulaC30H30FN3O9
Molecular Weight595.58 g/mol
Exact Mass595.20
IUPAC Name2-fluoroethyl N-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(NC(=O)OCCF)cc5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C30H30FN3O9/c1-34(2)23-18-12-14-11-17-16(13-3-5-15(6-4-13)33-29(41)43-10-9-31)7-8-19(35)21(17)24(36)20(14)26(38)30(18,42)27(39)22(25(23)37)28(32)40/h3-8,14,18,20,22-23,35,42H,9-12H2,1-2H3,(H2,32,40)(H,33,41)/t14-,18-,20?,22?,23-,30-/m0/s1
InChIKeyKNXCNDISGGAVFK-SRXMHMBUSA-N
XLogP1.05
TPSA193.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.58
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-fluoroethyl N-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate with MolForge

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Related Compounds

2-fluoroethyl N-[4-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate
CID 91249252
2-fluoroethyl N-[4-[8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate
CID 123169219
prop-2-enyl N-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate
CID 91122456
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(propanoylamino)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90896335
[2-[4-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl] acetate
CID 90952686
4-(dimethylamino)-7-[4-(2,2-dimethylpropanoylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123330455
methyl 4-[4-[(6aS,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-4-oxobutanoate
CID 123768805
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90797746
(4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[(propan-2-ylamino)methyl]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91325356
ethyl 2-[[4-[(6aS,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]methylamino]acetate
CID 91485265
(4R,4aR,5aS,12aR)-7-(6-acetamido-3-pyridinyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90862171
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(propylaminomethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90846928

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl N-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate?
The IUPAC name of 2-fluoroethyl N-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate (CID 91437568) is 2-fluoroethyl N-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate.
What is the SMILES notation for 2-fluoroethyl N-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate?
The canonical SMILES for 2-fluoroethyl N-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(NC(=O)OCCF)cc5)c4C[C@H]3C[C@@H]12.
What is the InChIKey of 2-fluoroethyl N-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate?
The InChIKey is KNXCNDISGGAVFK-SRXMHMBUSA-N. The full InChI is InChI=1S/C30H30FN3O9/c1-34(2)23-18-12-14-11-17-16(13-3-5-15(6-4-13)33-29(41)43-10-9-31)7-8-19(35)21(17)24(36)20(14)26(38)30(18,42)27(39)22(25(23)37)28(32)40/h3-8,14,18,20,22-23,35,42H,9-12H2,1-2H3,(H2,32,40)(H,33,41)/t14-,18-,20?,22?,23-,30-/m0/s1.
What are the key properties of 2-fluoroethyl N-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate?
2-fluoroethyl N-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate has a molecular weight of 595.58 g/mol, XLogP of 1.05, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl N-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate is sourced from PubChem (CID 91437568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).