(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C36H42N2O8 — CID 91023582

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCOc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)cc1CC1CCC(C)CC1
InChIInChI=1S/C36H42N2O8/c1-17-5-7-18(8-6-17)13-20-14-19(9-12-26(20)46-4)22-10-11-25(39)28-23(22)15-21-16-24-30(38(2)3)32(41)29(35(37)44)34(43)36(24,45)33(42)27(21)31(28)40/h9-12,14,17-18,21,24,27,29-30,39,45H,5-8,13,15-16H2,1-4H3,(H2,37,44)/t17?,18?,21-,24-,27?,29?,30-,36-/m0/s1
InChIKeyYUMRVEVKZSZTBR-WBZLFNRASA-N
MW630.74 g/mol
LogP2.91
Rot. Bonds6

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91023582) has the molecular formula C36H42N2O8 and a molecular weight of 630.74 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91023582
Molecular FormulaC36H42N2O8
Molecular Weight630.74 g/mol
Exact Mass630.29
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCOc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)cc1CC1CCC(C)CC1
InChIInChI=1S/C36H42N2O8/c1-17-5-7-18(8-6-17)13-20-14-19(9-12-26(20)46-4)22-10-11-25(39)28-23(22)15-21-16-24-30(38(2)3)32(41)29(35(37)44)34(43)36(24,45)33(42)27(21)31(28)40/h9-12,14,17-18,21,24,27,29-30,39,45H,5-8,13,15-16H2,1-4H3,(H2,37,44)/t17?,18?,21-,24-,27?,29?,30-,36-/m0/s1
InChIKeyYUMRVEVKZSZTBR-WBZLFNRASA-N
XLogP2.91
TPSA164.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.74
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aS)-7-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91013137
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90957561
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(Z)-methoxyiminomethyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91526606
(4S,4aS,5aR,12aS)-7-(2,5-dimethoxyphenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91586828
4-(dimethylamino)-10,12a-dihydroxy-7-[3-(methoxymethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123918157
(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
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxypyrimidin-5-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91268081
(4S,4aS,5aR,12aS)-7-(2,3-dihydro-1H-inden-5-yl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91003441
(4S,4aS,5aR,12aS)-7-(3-carbamoylphenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91049404
(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-methylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90999071
(4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[2-(methoxymethyl)prop-2-enyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91513683
7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 85338203

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91023582) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is COc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)cc1CC1CCC(C)CC1.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is YUMRVEVKZSZTBR-WBZLFNRASA-N. The full InChI is InChI=1S/C36H42N2O8/c1-17-5-7-18(8-6-17)13-20-14-19(9-12-26(20)46-4)22-10-11-25(39)28-23(22)15-21-16-24-30(38(2)3)32(41)29(35(37)44)34(43)36(24,45)33(42)27(21)31(28)40/h9-12,14,17-18,21,24,27,29-30,39,45H,5-8,13,15-16H2,1-4H3,(H2,37,44)/t17?,18?,21-,24-,27?,29?,30-,36-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 630.74 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91023582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).