(4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[[(1S)-2-methylcyclopentanecarbonyl]amino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C32H41N3O8 — CID 90747629

IUPAC(4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[[(1S)-2-methylcyclopentanecarbonyl]amino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCC1CCC[C@@H]1C(=O)NCc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](C(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C32H41N3O8/c1-13(2)21-19-10-15-9-18-20(35(4)5)11-16(12-34-31(42)17-8-6-7-14(17)3)25(36)23(18)27(38)22(15)28(39)32(19,43)29(40)24(26(21)37)30(33)41/h11,13-15,17,19,21-22,24,36,43H,6-10,12H2,1-5H3,(H2,33,41)(H,34,42)/t14?,15-,17-,19-,21-,22?,24?,32-/m0/s1
InChIKeyLVERLXGMQSZJNV-NCQMWCEOSA-N
MW595.69 g/mol
LogP1.33
Rot. Bonds6

About (4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[[(1S)-2-methylcyclopentanecarbonyl]amino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[[(1S)-2-methylcyclopentanecarbonyl]amino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90747629) has the molecular formula C32H41N3O8 and a molecular weight of 595.69 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[[(1S)-2-methylcyclopentanecarbonyl]amino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[[(1S)-2-methylcyclopentanecarbonyl]amino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90747629
Molecular FormulaC32H41N3O8
Molecular Weight595.69 g/mol
Exact Mass595.29
IUPAC Name(4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[[(1S)-2-methylcyclopentanecarbonyl]amino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCC1CCC[C@@H]1C(=O)NCc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](C(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C32H41N3O8/c1-13(2)21-19-10-15-9-18-20(35(4)5)11-16(12-34-31(42)17-8-6-7-14(17)3)25(36)23(18)27(38)22(15)28(39)32(19,43)29(40)24(26(21)37)30(33)41/h11,13-15,17,19,21-22,24,36,43H,6-10,12H2,1-5H3,(H2,33,41)(H,34,42)/t14?,15-,17-,19-,21-,22?,24?,32-/m0/s1
InChIKeyLVERLXGMQSZJNV-NCQMWCEOSA-N
XLogP1.33
TPSA184.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.69
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[[(1S)-2-methylcyclopentanecarbonyl]amino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aS)-9-[(cyclopenta-1,3-diene-1-carbonylamino)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91388677
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(propan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90859033
(4S,4aS,5aR,12aS)-9-[(2-aminopropylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91115461
(4S,4aS,5aR,12aS)-9-[(tert-butylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90706732
(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
4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 72799365
(4aS,5aR,12aS)-9-[(benzylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91264581
(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[2-(2,2-dimethylpropanoyl)hydrazinyl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90730860
(4S,12aS)-9-[(benzylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91220755
4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123977896
4-[[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]butanoic acid
CID 91583595
(4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(2-methylpropylamino)methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 90726570

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[[(1S)-2-methylcyclopentanecarbonyl]amino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[[(1S)-2-methylcyclopentanecarbonyl]amino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90747629) is (4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[[(1S)-2-methylcyclopentanecarbonyl]amino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[[(1S)-2-methylcyclopentanecarbonyl]amino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[[(1S)-2-methylcyclopentanecarbonyl]amino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC1CCC[C@@H]1C(=O)NCc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](C(C)C)[C@@H]3C[C@@H]1C2.
What is the InChIKey of (4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[[(1S)-2-methylcyclopentanecarbonyl]amino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is LVERLXGMQSZJNV-NCQMWCEOSA-N. The full InChI is InChI=1S/C32H41N3O8/c1-13(2)21-19-10-15-9-18-20(35(4)5)11-16(12-34-31(42)17-8-6-7-14(17)3)25(36)23(18)27(38)22(15)28(39)32(19,43)29(40)24(26(21)37)30(33)41/h11,13-15,17,19,21-22,24,36,43H,6-10,12H2,1-5H3,(H2,33,41)(H,34,42)/t14?,15-,17-,19-,21-,22?,24?,32-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[[(1S)-2-methylcyclopentanecarbonyl]amino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[[(1S)-2-methylcyclopentanecarbonyl]amino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 595.69 g/mol, XLogP of 1.33, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[[[(1S)-2-methylcyclopentanecarbonyl]amino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90747629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).