(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclopentyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C28H36N2O8 — CID 134184343

IUPAC(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclopentyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CCC2(O)CCCC2)c(O)c2c1C[C@H]1C[C@H]3CC(O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C28H36N2O8/c1-30(2)17-11-13(5-8-27(37)6-3-4-7-27)22(32)20-16(17)10-14-9-15-12-18(31)21(26(29)36)25(35)28(15,38)24(34)19(14)23(20)33/h11,14-15,18,21,31-33,37-38H,3-10,12H2,1-2H3,(H2,29,36)/t14-,15+,18?,21?,28+/m1/s1
InChIKeyHSXMYQHPHMBKBB-WMRVXDEQSA-N
MW528.60 g/mol
LogP0.89
Rot. Bonds5

About (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclopentyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclopentyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 134184343) has the molecular formula C28H36N2O8 and a molecular weight of 528.60 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclopentyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclopentyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
PubChem CID134184343
Molecular FormulaC28H36N2O8
Molecular Weight528.60 g/mol
Exact Mass528.25
IUPAC Name(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclopentyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CCC2(O)CCCC2)c(O)c2c1C[C@H]1C[C@H]3CC(O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C28H36N2O8/c1-30(2)17-11-13(5-8-27(37)6-3-4-7-27)22(32)20-16(17)10-14-9-15-12-18(31)21(26(29)36)25(35)28(15,38)24(34)19(14)23(20)33/h11,14-15,18,21,31-33,37-38H,3-10,12H2,1-2H3,(H2,29,36)/t14-,15+,18?,21?,28+/m1/s1
InChIKeyHSXMYQHPHMBKBB-WMRVXDEQSA-N
XLogP0.89
TPSA181.62 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 50.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclopentyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4aS,5aR,12aR)-9-amino-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184295
(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-9-prop-1-ynyl-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184996
(4aS,5aR,12aR)-9-(anilinomethyl)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184845
(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(2-methylbutylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184993
ethyl (5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracene-2-carboxylate
CID 166899155
N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracen-2-yl]methyl]pyrrolidine-2-carboxamide
CID 134185033
(4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184663
(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(1,2-oxazol-3-ylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184596
(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184947
(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7,9-bis(prop-1-ynyl)-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184869
7-(aminomethyl)-3,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184777
(4aS,5aR,12aR)-9-(acetamidomethyl)-7-ethyl-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184442

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclopentyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclopentyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 134184343) is (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclopentyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclopentyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclopentyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is CN(C)c1cc(CCC2(O)CCCC2)c(O)c2c1C[C@H]1C[C@H]3CC(O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclopentyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is HSXMYQHPHMBKBB-WMRVXDEQSA-N. The full InChI is InChI=1S/C28H36N2O8/c1-30(2)17-11-13(5-8-27(37)6-3-4-7-27)22(32)20-16(17)10-14-9-15-12-18(31)21(26(29)36)25(35)28(15,38)24(34)19(14)23(20)33/h11,14-15,18,21,31-33,37-38H,3-10,12H2,1-2H3,(H2,29,36)/t14-,15+,18?,21?,28+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclopentyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclopentyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 528.60 g/mol, XLogP of 0.89, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclopentyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 134184343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).