(4S)-9-(2-amino-2-methylpent-4-enyl)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C31H43N3O6 — CID 89278681

IUPAC(4S)-9-(2-amino-2-methylpent-4-enyl)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESC=CCC(C)(N)Cc1cc(C(C)C)c2c(c1O)C(O)=C1C(=O)C3C(CC1C2)[C@H](N(C)C)C(O)=C(C(N)=O)C3(C)O
InChIInChI=1S/C31H43N3O6/c1-8-9-30(4,33)13-16-12-17(14(2)3)18-10-15-11-19-22(27(37)20(15)26(36)21(18)25(16)35)31(5,40)23(29(32)39)28(38)24(19)34(6)7/h8,12,14-15,19,22,24,35-36,38,40H,1,9-11,13,33H2,2-7H3,(H2,32,39)/t15?,19?,22?,24-,30?,31?/m0/s1
InChIKeyNTHOPMYFIPZUAO-IHVNGQBVSA-N
MW553.70 g/mol
LogP2.99
Rot. Bonds7

About (4S)-9-(2-amino-2-methylpent-4-enyl)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

(4S)-9-(2-amino-2-methylpent-4-enyl)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 89278681) has the molecular formula C31H43N3O6 and a molecular weight of 553.70 g/mol. Its IUPAC name is (4S)-9-(2-amino-2-methylpent-4-enyl)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S)-9-(2-amino-2-methylpent-4-enyl)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
PubChem CID89278681
Molecular FormulaC31H43N3O6
Molecular Weight553.70 g/mol
Exact Mass553.32
IUPAC Name(4S)-9-(2-amino-2-methylpent-4-enyl)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESC=CCC(C)(N)Cc1cc(C(C)C)c2c(c1O)C(O)=C1C(=O)C3C(CC1C2)[C@H](N(C)C)C(O)=C(C(N)=O)C3(C)O
InChIInChI=1S/C31H43N3O6/c1-8-9-30(4,33)13-16-12-17(14(2)3)18-10-15-11-19-22(27(37)20(15)26(36)21(18)25(16)35)31(5,40)23(29(32)39)28(38)24(19)34(6)7/h8,12,14-15,19,22,24,35-36,38,40H,1,9-11,13,33H2,2-7H3,(H2,32,39)/t15?,19?,22?,24-,30?,31?/m0/s1
InChIKeyNTHOPMYFIPZUAO-IHVNGQBVSA-N
XLogP2.99
TPSA170.34 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 52.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-7-[1-(2-methylpropyl)piperidin-4-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70790813
(4S)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-3,10,11-trihydroxy-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide
CID 71104141
(4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-[2-(2,2,2-trifluoroethylamino)acetyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70295405
(4S)-9-[2-amino-3-(2-fluorophenyl)-2-methylpropyl]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide
CID 71104309
(4S)-7-[3-[(cyclopropylamino)methyl]phenyl]-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70790706
9-(2-amino-2-methyl-3-phenylpropyl)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 71104245
(4aS,5aR,12aR)-4-(dimethylamino)-9-[(2,5-dimethylpyrrolidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67522906
dimethyl 5-[[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]nonanedioate
CID 140505761
9-carbamoyl-4-(dimethylamino)-1,8,10,12-tetrahydroxy-10-methyl-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid
CID 70909631
7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-1,1,3,10,11-pentahydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70893287
4-(dimethylamino)-1,1,3,10,11-pentahydroxy-7-[3-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70796955
(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4,4-dimethylpentanoylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 158846884

Frequently Asked Questions

What is the IUPAC name of (4S)-9-(2-amino-2-methylpent-4-enyl)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S)-9-(2-amino-2-methylpent-4-enyl)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 89278681) is (4S)-9-(2-amino-2-methylpent-4-enyl)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S)-9-(2-amino-2-methylpent-4-enyl)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S)-9-(2-amino-2-methylpent-4-enyl)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is C=CCC(C)(N)Cc1cc(C(C)C)c2c(c1O)C(O)=C1C(=O)C3C(CC1C2)[C@H](N(C)C)C(O)=C(C(N)=O)C3(C)O.
What is the InChIKey of (4S)-9-(2-amino-2-methylpent-4-enyl)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The InChIKey is NTHOPMYFIPZUAO-IHVNGQBVSA-N. The full InChI is InChI=1S/C31H43N3O6/c1-8-9-30(4,33)13-16-12-17(14(2)3)18-10-15-11-19-22(27(37)20(15)26(36)21(18)25(16)35)31(5,40)23(29(32)39)28(38)24(19)34(6)7/h8,12,14-15,19,22,24,35-36,38,40H,1,9-11,13,33H2,2-7H3,(H2,32,39)/t15?,19?,22?,24-,30?,31?/m0/s1.
What are the key properties of (4S)-9-(2-amino-2-methylpent-4-enyl)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
(4S)-9-(2-amino-2-methylpent-4-enyl)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 553.70 g/mol, XLogP of 2.99, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-9-(2-amino-2-methylpent-4-enyl)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 89278681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).