(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)amino]methyl]-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H38FN3O6 — CID 89016221

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)amino]methyl]-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC=C1C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(F)c(CNC5(C)CCCCC5)cc(O)c4C(O)=C3C(=O)[C@]12O
InChIInChI=1S/C30H38FN3O6/c1-14-20(28(32)39)26(37)24(34(3)4)18-11-15-10-17-22(25(36)21(15)27(38)30(14,18)40)19(35)12-16(23(17)31)13-33-29(2)8-6-5-7-9-29/h12,15,18,24,33,35-37,40H,1,5-11,13H2,2-4H3,(H2,32,39)/t15-,18-,24-,30-/m0/s1
InChIKeyOXYKXCSMQSGEHR-JOSRSFNQSA-N
MW555.65 g/mol
LogP2.90
Rot. Bonds5

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)amino]methyl]-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)amino]methyl]-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 89016221) has the molecular formula C30H38FN3O6 and a molecular weight of 555.65 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)amino]methyl]-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)amino]methyl]-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID89016221
Molecular FormulaC30H38FN3O6
Molecular Weight555.65 g/mol
Exact Mass555.27
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)amino]methyl]-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC=C1C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(F)c(CNC5(C)CCCCC5)cc(O)c4C(O)=C3C(=O)[C@]12O
InChIInChI=1S/C30H38FN3O6/c1-14-20(28(32)39)26(37)24(34(3)4)18-11-15-10-17-22(25(36)21(15)27(38)30(14,18)40)19(35)12-16(23(17)31)13-33-29(2)8-6-5-7-9-29/h12,15,18,24,33,35-37,40H,1,5-11,13H2,2-4H3,(H2,32,39)/t15-,18-,24-,30-/m0/s1
InChIKeyOXYKXCSMQSGEHR-JOSRSFNQSA-N
XLogP2.90
TPSA156.35 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 52.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

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Related Compounds

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-8-[(4-methylpiperidin-1-yl)methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 89016204
(4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 89016231
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-(methylaminomethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
CID 72713869
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[(2-methylpropylamino)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
CID 72713006
(3S,8S,9S,11R)-8-(dimethylamino)-5,7,17,19-tetrahydroxy-15-[[(1-methylcyclohexyl)amino]methyl]-2-oxo-14-(trifluoromethyl)-4-oxapentacyclo[9.8.0.03,5.03,9.013,18]nonadeca-1(19),6,13,15,17-pentaene-6-carboxamide
CID 89016250
(4S,4aS,5aR,12aR)-8-[(1-adamantylmethylamino)methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67816984
(4S,4aS,5aR,12aR)-8-[[cyclopropyl(ethyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67816351
(4S,4aS,5aR,12aR)-8-(1,3-dihydroisoindol-2-ylmethyl)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137103792
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[3-hydroxypropyl(methyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67813562
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
CID 72713201
(4S,4aS,5aR,12aR)-8-[[cyclohexyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67813112
(4S,4aS,5aR,12aR)-8-[[cycloheptylmethyl(propyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67814821

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)amino]methyl]-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)amino]methyl]-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 89016221) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)amino]methyl]-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)amino]methyl]-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)amino]methyl]-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C=C1C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(F)c(CNC5(C)CCCCC5)cc(O)c4C(O)=C3C(=O)[C@]12O.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)amino]methyl]-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is OXYKXCSMQSGEHR-JOSRSFNQSA-N. The full InChI is InChI=1S/C30H38FN3O6/c1-14-20(28(32)39)26(37)24(34(3)4)18-11-15-10-17-22(25(36)21(15)27(38)30(14,18)40)19(35)12-16(23(17)31)13-33-29(2)8-6-5-7-9-29/h12,15,18,24,33,35-37,40H,1,5-11,13H2,2-4H3,(H2,32,39)/t15-,18-,24-,30-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)amino]methyl]-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)amino]methyl]-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 555.65 g/mol, XLogP of 2.90, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)amino]methyl]-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 89016221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).