(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide

C38H41N3O8 — CID 91316223

IUPAC(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
SMILESCOc1ccc(CNCc2ccc(-c3ccc(O)c4c3C[C@@]3(C)C[C@@]5(C)[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]5(O)C(=O)C3C4=O)cc2)cc1
InChIInChI=1S/C38H41N3O8/c1-36-16-25-24(22-10-6-20(7-11-22)17-40-18-21-8-12-23(49-5)13-9-21)14-15-26(42)27(25)30(43)29(36)34(46)38(48)33(45)28(35(39)47)31(44)32(41(3)4)37(38,2)19-36/h6-15,28-29,32,40,42,48H,16-19H2,1-5H3,(H2,39,47)/t28?,29?,32-,36+,37+,38-/m1/s1
InChIKeyXXADLEGSISSLAB-SESLAXQTSA-N
MW667.76 g/mol
LogP2.61
Rot. Bonds8

About (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide (PubChem CID 91316223) has the molecular formula C38H41N3O8 and a molecular weight of 667.76 g/mol. Its IUPAC name is (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
PubChem CID91316223
Molecular FormulaC38H41N3O8
Molecular Weight667.76 g/mol
Exact Mass667.29
IUPAC Name(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
SMILESCOc1ccc(CNCc2ccc(-c3ccc(O)c4c3C[C@@]3(C)C[C@@]5(C)[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]5(O)C(=O)C3C4=O)cc2)cc1
InChIInChI=1S/C38H41N3O8/c1-36-16-25-24(22-10-6-20(7-11-22)17-40-18-21-8-12-23(49-5)13-9-21)14-15-26(42)27(25)30(43)29(36)34(46)38(48)33(45)28(35(39)47)31(44)32(41(3)4)37(38,2)19-36/h6-15,28-29,32,40,42,48H,16-19H2,1-5H3,(H2,39,47)/t28?,29?,32-,36+,37+,38-/m1/s1
InChIKeyXXADLEGSISSLAB-SESLAXQTSA-N
XLogP2.61
TPSA176.33 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.76
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide with MolForge

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Related Compounds

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(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methanesulfonamido)-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
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(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-(methanesulfonamido)prop-1-ynyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
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(4S,4aS,5aS,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-9-[(4-propan-2-ylphenyl)methylamino]-4,5,6,11a-tetrahydrotetracene-2-carboxamide
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(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-(4-pentylphenyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
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2-[(6aS,10S,10aS,11aS)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-10a,11a-dimethyl-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-2-aminoacetic acid
CID 90722868

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide (CID 91316223) is (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide is COc1ccc(CNCc2ccc(-c3ccc(O)c4c3C[C@@]3(C)C[C@@]5(C)[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]5(O)C(=O)C3C4=O)cc2)cc1.
What is the InChIKey of (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?
The InChIKey is XXADLEGSISSLAB-SESLAXQTSA-N. The full InChI is InChI=1S/C38H41N3O8/c1-36-16-25-24(22-10-6-20(7-11-22)17-40-18-21-8-12-23(49-5)13-9-21)14-15-26(42)27(25)30(43)29(36)34(46)38(48)33(45)28(35(39)47)31(44)32(41(3)4)37(38,2)19-36/h6-15,28-29,32,40,42,48H,16-19H2,1-5H3,(H2,39,47)/t28?,29?,32-,36+,37+,38-/m1/s1.
What are the key properties of (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?
(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide has a molecular weight of 667.76 g/mol, XLogP of 2.61, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 91316223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).