(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[2-(1H-indol-3-yl)ethylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C32H33FN4O7 — CID 67817287

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[2-(1H-indol-3-yl)ethylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CNCCc5c[nH]c6ccccc56)c(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C32H33FN4O7/c1-37(2)26-19-10-15-9-18-23(27(39)22(15)29(41)32(19,44)30(42)24(28(26)40)31(34)43)21(38)11-16(25(18)33)12-35-8-7-14-13-36-20-6-4-3-5-17(14)20/h3-6,11,13,15,19,26,35-36,38-39,42,44H,7-10,12H2,1-2H3,(H2,34,43)/t15-,19-,26-,32-/m0/s1
InChIKeySGSMNVOJZXCHNR-DJODEXPTSA-N
MW604.64 g/mol
LogP1.92
Rot. Bonds7

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[2-(1H-indol-3-yl)ethylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[2-(1H-indol-3-yl)ethylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67817287) has the molecular formula C32H33FN4O7 and a molecular weight of 604.64 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[2-(1H-indol-3-yl)ethylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[2-(1H-indol-3-yl)ethylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID67817287
Molecular FormulaC32H33FN4O7
Molecular Weight604.64 g/mol
Exact Mass604.23
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[2-(1H-indol-3-yl)ethylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CNCCc5c[nH]c6ccccc56)c(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C32H33FN4O7/c1-37(2)26-19-10-15-9-18-23(27(39)22(15)29(41)32(19,44)30(42)24(28(26)40)31(34)43)21(38)11-16(25(18)33)12-35-8-7-14-13-36-20-6-4-3-5-17(14)20/h3-6,11,13,15,19,26,35-36,38-39,42,44H,7-10,12H2,1-2H3,(H2,34,43)/t15-,19-,26-,32-/m0/s1
InChIKeySGSMNVOJZXCHNR-DJODEXPTSA-N
XLogP1.92
TPSA189.21 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.64
LogP ≤ 51.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[2-(1H-indol-3-yl)ethylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[2-(1H-indol-3-yl)ethylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[2-(1H-indol-3-yl)ethylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67817287) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[2-(1H-indol-3-yl)ethylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[2-(1H-indol-3-yl)ethylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[2-(1H-indol-3-yl)ethylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CNCCc5c[nH]c6ccccc56)c(F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[2-(1H-indol-3-yl)ethylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is SGSMNVOJZXCHNR-DJODEXPTSA-N. The full InChI is InChI=1S/C32H33FN4O7/c1-37(2)26-19-10-15-9-18-23(27(39)22(15)29(41)32(19,44)30(42)24(28(26)40)31(34)43)21(38)11-16(25(18)33)12-35-8-7-14-13-36-20-6-4-3-5-17(14)20/h3-6,11,13,15,19,26,35-36,38-39,42,44H,7-10,12H2,1-2H3,(H2,34,43)/t15-,19-,26-,32-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[2-(1H-indol-3-yl)ethylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[2-(1H-indol-3-yl)ethylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 604.64 g/mol, XLogP of 1.92, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[2-(1H-indol-3-yl)ethylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67817287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).