(12aS)-10,12a-dihydroxy-9-[[(4-hydroxyphenyl)methylamino]methyl]-7-(methylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H29N3O8 — CID 123687171

IUPAC(12aS)-10,12a-dihydroxy-9-[[(4-hydroxyphenyl)methylamino]methyl]-7-(methylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCNc1cc(CNCc2ccc(O)cc2)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C28H29N3O8/c1-30-18-8-14(11-31-10-12-2-4-16(32)5-3-12)23(34)21-17(18)7-13-6-15-9-19(33)22(27(29)38)26(37)28(15,39)25(36)20(13)24(21)35/h2-5,8,13,15,20,22,30-32,34,39H,6-7,9-11H2,1H3,(H2,29,38)/t13?,15?,20?,22?,28-/m0/s1
InChIKeyLXMWHIZYOOUJDQ-FVWZJMSNSA-N
MW535.55 g/mol
LogP0.36
Rot. Bonds6

About (12aS)-10,12a-dihydroxy-9-[[(4-hydroxyphenyl)methylamino]methyl]-7-(methylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(12aS)-10,12a-dihydroxy-9-[[(4-hydroxyphenyl)methylamino]methyl]-7-(methylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123687171) has the molecular formula C28H29N3O8 and a molecular weight of 535.55 g/mol. Its IUPAC name is (12aS)-10,12a-dihydroxy-9-[[(4-hydroxyphenyl)methylamino]methyl]-7-(methylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(12aS)-10,12a-dihydroxy-9-[[(4-hydroxyphenyl)methylamino]methyl]-7-(methylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID123687171
Molecular FormulaC28H29N3O8
Molecular Weight535.55 g/mol
Exact Mass535.20
IUPAC Name(12aS)-10,12a-dihydroxy-9-[[(4-hydroxyphenyl)methylamino]methyl]-7-(methylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCNc1cc(CNCc2ccc(O)cc2)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C28H29N3O8/c1-30-18-8-14(11-31-10-12-2-4-16(32)5-3-12)23(34)21-17(18)7-13-6-15-9-19(33)22(27(29)38)26(37)28(15,39)25(36)20(13)24(21)35/h2-5,8,13,15,20,22,30-32,34,39H,6-7,9-11H2,1H3,(H2,29,38)/t13?,15?,20?,22?,28-/m0/s1
InChIKeyLXMWHIZYOOUJDQ-FVWZJMSNSA-N
XLogP0.36
TPSA196.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.55
LogP ≤ 50.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4aS,5aR,12aS)-7-ethyl-10,12a-dihydroxy-9-[(2-methylpropylamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91478872
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(propylaminomethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90922640
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2-phenylethylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90717006
(4aS,5aR,12aS)-9-[[(1-aminocyclopropanecarbonyl)amino]methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90981530
propan-2-yl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]acetate
CID 91083105
(4aS,5aR,12aS)-9-[(cyclopentylamino)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90691390
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91439865
(4aS,5aR,12aS)-10,12a-dihydroxy-7-methyl-9-(methylsulfonylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123683794
(4aS,5aR,12aS)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 136624474
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(methylsulfinylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91183645
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90970283
(4aS,5aR,12aS)-9-[[4-(difluoromethoxy)phenyl]methylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91427755

Frequently Asked Questions

What is the IUPAC name of (12aS)-10,12a-dihydroxy-9-[[(4-hydroxyphenyl)methylamino]methyl]-7-(methylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (12aS)-10,12a-dihydroxy-9-[[(4-hydroxyphenyl)methylamino]methyl]-7-(methylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123687171) is (12aS)-10,12a-dihydroxy-9-[[(4-hydroxyphenyl)methylamino]methyl]-7-(methylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (12aS)-10,12a-dihydroxy-9-[[(4-hydroxyphenyl)methylamino]methyl]-7-(methylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (12aS)-10,12a-dihydroxy-9-[[(4-hydroxyphenyl)methylamino]methyl]-7-(methylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CNc1cc(CNCc2ccc(O)cc2)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (12aS)-10,12a-dihydroxy-9-[[(4-hydroxyphenyl)methylamino]methyl]-7-(methylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is LXMWHIZYOOUJDQ-FVWZJMSNSA-N. The full InChI is InChI=1S/C28H29N3O8/c1-30-18-8-14(11-31-10-12-2-4-16(32)5-3-12)23(34)21-17(18)7-13-6-15-9-19(33)22(27(29)38)26(37)28(15,39)25(36)20(13)24(21)35/h2-5,8,13,15,20,22,30-32,34,39H,6-7,9-11H2,1H3,(H2,29,38)/t13?,15?,20?,22?,28-/m0/s1.
What are the key properties of (12aS)-10,12a-dihydroxy-9-[[(4-hydroxyphenyl)methylamino]methyl]-7-(methylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(12aS)-10,12a-dihydroxy-9-[[(4-hydroxyphenyl)methylamino]methyl]-7-(methylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 535.55 g/mol, XLogP of 0.36, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-10,12a-dihydroxy-9-[[(4-hydroxyphenyl)methylamino]methyl]-7-(methylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123687171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).