(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

C24H26N2O7 — CID 134184996

IUPAC(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
SMILESCC#Cc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(O)C[C@@H]3C[C@@H]1C2
InChIInChI=1S/C24H26N2O7/c1-4-5-10-8-14(26(2)3)13-7-11-6-12-9-15(27)18(23(25)32)22(31)24(12,33)21(30)16(11)20(29)17(13)19(10)28/h8,11-12,15,18,27-29,33H,6-7,9H2,1-3H3,(H2,25,32)/t11-,12+,15?,18?,24+/m1/s1
InChIKeyDUFJSTVRNYVHBL-YJOHGGLHSA-N
MW454.48 g/mol
LogP0.03
Rot. Bonds2

About (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

(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 (PubChem CID 134184996) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134184996
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name(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
SMILESCC#Cc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(O)C[C@@H]3C[C@@H]1C2
InChIInChI=1S/C24H26N2O7/c1-4-5-10-8-14(26(2)3)13-7-11-6-12-9-15(27)18(23(25)32)22(31)24(12,33)21(30)16(11)20(29)17(13)19(10)28/h8,11-12,15,18,27-29,33H,6-7,9H2,1-3H3,(H2,25,32)/t11-,12+,15?,18?,24+/m1/s1
InChIKeyDUFJSTVRNYVHBL-YJOHGGLHSA-N
XLogP0.03
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 50.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
(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)-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)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-ynyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647366
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
(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
(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
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-ynyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54704457
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
(4-chlorophenyl) 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]carbamate
CID 134184686
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC#Cc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(O)C[C@@H]3C[C@@H]1C2.
What is the InChIKey of (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?
The InChIKey is DUFJSTVRNYVHBL-YJOHGGLHSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-4-5-10-8-14(26(2)3)13-7-11-6-12-9-15(27)18(23(25)32)22(31)24(12,33)21(30)16(11)20(29)17(13)19(10)28/h8,11-12,15,18,27-29,33H,6-7,9H2,1-3H3,(H2,25,32)/t11-,12+,15?,18?,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.48 g/mol, XLogP of 0.03, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134184996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).