(1S,4aR,11aS,12S,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-12-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

C25H30N2O7 — CID 59331859

IUPAC(1S,4aR,11aS,12S,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-12-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
SMILESCC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(N(C)C)c4C[C@H]3[C@H](C)[C@H]2[C@H](N(C)C)C1=O
InChIInChI=1S/C25H30N2O7/c1-10-12-9-13-14(26(3)4)7-8-15(29)17(13)21(30)18(12)24(33)25(34)19(10)20(27(5)6)22(31)16(11(2)28)23(25)32/h7-8,10,12,19-20,29-30,32,34H,9H2,1-6H3/t10-,12-,19-,20-,25+/m0/s1
InChIKeyPPBXASQFVMTJSU-UOWWTDPVSA-N
MW470.52 g/mol
LogP1.38
Rot. Bonds3

About (1S,4aR,11aS,12S,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-12-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

(1S,4aR,11aS,12S,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-12-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (PubChem CID 59331859) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is (1S,4aR,11aS,12S,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-12-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

Molecular Properties

Compound Name(1S,4aR,11aS,12S,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-12-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
PubChem CID59331859
Molecular FormulaC25H30N2O7
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Name(1S,4aR,11aS,12S,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-12-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
SMILESCC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(N(C)C)c4C[C@H]3[C@H](C)[C@H]2[C@H](N(C)C)C1=O
InChIInChI=1S/C25H30N2O7/c1-10-12-9-13-14(26(3)4)7-8-15(29)17(13)21(30)18(12)24(33)25(34)19(10)20(27(5)6)22(31)16(11(2)28)23(25)32/h7-8,10,12,19-20,29-30,32,34H,9H2,1-6H3/t10-,12-,19-,20-,25+/m0/s1
InChIKeyPPBXASQFVMTJSU-UOWWTDPVSA-N
XLogP1.38
TPSA138.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(4S,4aR,5S,5aR,12aR)-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] methyl carbonate
CID 67121753
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54749604
(4S,4aS,5aR,12aR)-N-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58676849
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;oxalic acid
CID 137198510
bis((4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);oxalic acid
CID 174922378
(1S,4aR,11R,11aR,12S,12aR)-3-acetyl-1-(dimethylamino)-10-(18F)fluoro-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 67474653
(6S,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-diazonium
CID 88877002
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol
CID 131742429
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
CID 54688735
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methanesulfonic acid
CID 137157222
(4R,4aR,5aS,12aS)-12a-amino-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 171726300
(4E,12aS)-2-acetyl-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-4a,5,5a,6-tetrahydrotetracene-1,12-dione
CID 59597473

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,11aS,12S,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-12-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The IUPAC name of (1S,4aR,11aS,12S,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-12-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (CID 59331859) is (1S,4aR,11aS,12S,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-12-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.
What is the SMILES notation for (1S,4aR,11aS,12S,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-12-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The canonical SMILES for (1S,4aR,11aS,12S,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-12-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(N(C)C)c4C[C@H]3[C@H](C)[C@H]2[C@H](N(C)C)C1=O.
What is the InChIKey of (1S,4aR,11aS,12S,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-12-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The InChIKey is PPBXASQFVMTJSU-UOWWTDPVSA-N. The full InChI is InChI=1S/C25H30N2O7/c1-10-12-9-13-14(26(3)4)7-8-15(29)17(13)21(30)18(12)24(33)25(34)19(10)20(27(5)6)22(31)16(11(2)28)23(25)32/h7-8,10,12,19-20,29-30,32,34H,9H2,1-6H3/t10-,12-,19-,20-,25+/m0/s1.
What are the key properties of (1S,4aR,11aS,12S,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-12-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
(1S,4aR,11aS,12S,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-12-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione has a molecular weight of 470.52 g/mol, XLogP of 1.38, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,11aS,12S,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-12-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 59331859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).