(4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-1,11-dihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C24H26N2O7 — CID 71084215

IUPAC(4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-1,11-dihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCO[C@]12C(=O)C3=C(O)c4cccc(C(C)=O)c4C[C@H]3C[C@H]1[C@H](N(C)C)C(=O)C(C(N)=O)=C2O
InChIInChI=1S/C24H26N2O7/c1-10(27)12-6-5-7-13-14(12)8-11-9-15-18(26(2)3)20(29)17(23(25)32)22(31)24(15,33-4)21(30)16(11)19(13)28/h5-7,11,15,18,28,31H,8-9H2,1-4H3,(H2,25,32)/t11-,15-,18-,24-/m0/s1
InChIKeyAPTXLYHQQFMOIW-FZGGGFBKSA-N
MW454.48 g/mol
LogP1.12
Rot. Bonds4

About (4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-1,11-dihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-1,11-dihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 71084215) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-1,11-dihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-1,11-dihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID71084215
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name(4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-1,11-dihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCO[C@]12C(=O)C3=C(O)c4cccc(C(C)=O)c4C[C@H]3C[C@H]1[C@H](N(C)C)C(=O)C(C(N)=O)=C2O
InChIInChI=1S/C24H26N2O7/c1-10(27)12-6-5-7-13-14(12)8-11-9-15-18(26(2)3)20(29)17(23(25)32)22(31)24(15,33-4)21(30)16(11)19(13)28/h5-7,11,15,18,28,31H,8-9H2,1-4H3,(H2,25,32)/t11-,15-,18-,24-/m0/s1
InChIKeyAPTXLYHQQFMOIW-FZGGGFBKSA-N
XLogP1.12
TPSA147.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl (5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-10,12-dihydroxy-10a-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-1-carboxylate
CID 67629533
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-[(prop-2-enoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 89259898
(4S,4aS,5aR,12aR)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-7-ethyl-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 162561860
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126663990
(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(ethoxyamino)methyl]-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 163633389
7-acetyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54719194
(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,13,14a-trihydroxy-12-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54742650
ethyl 2-[(6aR,10S)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate
CID 54703437
(4S,4aS,5aR,12aR)-8-[[cyclopentylmethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126663778
(4S,4aR,5aR,12aR)-7-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476034
(4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
CID 158535574
(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 68633810

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-1,11-dihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-1,11-dihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 71084215) is (4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-1,11-dihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-1,11-dihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-1,11-dihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CO[C@]12C(=O)C3=C(O)c4cccc(C(C)=O)c4C[C@H]3C[C@H]1[C@H](N(C)C)C(=O)C(C(N)=O)=C2O.
What is the InChIKey of (4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-1,11-dihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is APTXLYHQQFMOIW-FZGGGFBKSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-10(27)12-6-5-7-13-14(12)8-11-9-15-18(26(2)3)20(29)17(23(25)32)22(31)24(15,33-4)21(30)16(11)19(13)28/h5-7,11,15,18,28,31H,8-9H2,1-4H3,(H2,25,32)/t11-,15-,18-,24-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-1,11-dihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-1,11-dihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 454.48 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-1,11-dihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 71084215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).