(4S,4aR,5aS,12aR)-2-acetyl-4,7-bis(dimethylamino)-9-hex-1-ynyl-4a,5a-dihydroxy-3,10,12,12a-tetramethyl-5,6-dihydro-4H-tetracene-1,11-dione

C34H44N2O5 — CID 59979664

IUPAC(4S,4aR,5aS,12aR)-2-acetyl-4,7-bis(dimethylamino)-9-hex-1-ynyl-4a,5a-dihydroxy-3,10,12,12a-tetramethyl-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCCCCC#Cc1cc(N(C)C)c2c(c1C)C(=O)C1=C(C)[C@@]3(C)C(=O)C(C(C)=O)=C(C)[C@H](N(C)C)[C@@]3(O)C[C@@]1(O)C2
InChIInChI=1S/C34H44N2O5/c1-11-12-13-14-15-23-16-25(35(7)8)24-17-33(40)18-34(41)30(36(9)10)20(3)26(22(5)37)31(39)32(34,6)21(4)28(33)29(38)27(24)19(23)2/h16,30,40-41H,11-13,17-18H2,1-10H3/t30-,32-,33-,34-/m0/s1
InChIKeyBTTBNXNAQXDBNB-DYTOPAQESA-N
MW560.74 g/mol
LogP3.95
Rot. Bonds5

About (4S,4aR,5aS,12aR)-2-acetyl-4,7-bis(dimethylamino)-9-hex-1-ynyl-4a,5a-dihydroxy-3,10,12,12a-tetramethyl-5,6-dihydro-4H-tetracene-1,11-dione

(4S,4aR,5aS,12aR)-2-acetyl-4,7-bis(dimethylamino)-9-hex-1-ynyl-4a,5a-dihydroxy-3,10,12,12a-tetramethyl-5,6-dihydro-4H-tetracene-1,11-dione (PubChem CID 59979664) has the molecular formula C34H44N2O5 and a molecular weight of 560.74 g/mol. Its IUPAC name is (4S,4aR,5aS,12aR)-2-acetyl-4,7-bis(dimethylamino)-9-hex-1-ynyl-4a,5a-dihydroxy-3,10,12,12a-tetramethyl-5,6-dihydro-4H-tetracene-1,11-dione.

Molecular Properties

Compound Name(4S,4aR,5aS,12aR)-2-acetyl-4,7-bis(dimethylamino)-9-hex-1-ynyl-4a,5a-dihydroxy-3,10,12,12a-tetramethyl-5,6-dihydro-4H-tetracene-1,11-dione
PubChem CID59979664
Molecular FormulaC34H44N2O5
Molecular Weight560.74 g/mol
Exact Mass560.33
IUPAC Name(4S,4aR,5aS,12aR)-2-acetyl-4,7-bis(dimethylamino)-9-hex-1-ynyl-4a,5a-dihydroxy-3,10,12,12a-tetramethyl-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCCCCC#Cc1cc(N(C)C)c2c(c1C)C(=O)C1=C(C)[C@@]3(C)C(=O)C(C(C)=O)=C(C)[C@H](N(C)C)[C@@]3(O)C[C@@]1(O)C2
InChIInChI=1S/C34H44N2O5/c1-11-12-13-14-15-23-16-25(35(7)8)24-17-33(40)18-34(41)30(36(9)10)20(3)26(22(5)37)31(39)32(34,6)21(4)28(33)29(38)27(24)19(23)2/h16,30,40-41H,11-13,17-18H2,1-10H3/t30-,32-,33-,34-/m0/s1
InChIKeyBTTBNXNAQXDBNB-DYTOPAQESA-N
XLogP3.95
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.74
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5aS,12aR)-2-acetyl-4,7-bis(dimethylamino)-9-hex-1-ynyl-4a,5a-dihydroxy-3,10,12,12a-tetramethyl-5,6-dihydro-4H-tetracene-1,11-dione?
The IUPAC name of (4S,4aR,5aS,12aR)-2-acetyl-4,7-bis(dimethylamino)-9-hex-1-ynyl-4a,5a-dihydroxy-3,10,12,12a-tetramethyl-5,6-dihydro-4H-tetracene-1,11-dione (CID 59979664) is (4S,4aR,5aS,12aR)-2-acetyl-4,7-bis(dimethylamino)-9-hex-1-ynyl-4a,5a-dihydroxy-3,10,12,12a-tetramethyl-5,6-dihydro-4H-tetracene-1,11-dione.
What is the SMILES notation for (4S,4aR,5aS,12aR)-2-acetyl-4,7-bis(dimethylamino)-9-hex-1-ynyl-4a,5a-dihydroxy-3,10,12,12a-tetramethyl-5,6-dihydro-4H-tetracene-1,11-dione?
The canonical SMILES for (4S,4aR,5aS,12aR)-2-acetyl-4,7-bis(dimethylamino)-9-hex-1-ynyl-4a,5a-dihydroxy-3,10,12,12a-tetramethyl-5,6-dihydro-4H-tetracene-1,11-dione is CCCCC#Cc1cc(N(C)C)c2c(c1C)C(=O)C1=C(C)[C@@]3(C)C(=O)C(C(C)=O)=C(C)[C@H](N(C)C)[C@@]3(O)C[C@@]1(O)C2.
What is the InChIKey of (4S,4aR,5aS,12aR)-2-acetyl-4,7-bis(dimethylamino)-9-hex-1-ynyl-4a,5a-dihydroxy-3,10,12,12a-tetramethyl-5,6-dihydro-4H-tetracene-1,11-dione?
The InChIKey is BTTBNXNAQXDBNB-DYTOPAQESA-N. The full InChI is InChI=1S/C34H44N2O5/c1-11-12-13-14-15-23-16-25(35(7)8)24-17-33(40)18-34(41)30(36(9)10)20(3)26(22(5)37)31(39)32(34,6)21(4)28(33)29(38)27(24)19(23)2/h16,30,40-41H,11-13,17-18H2,1-10H3/t30-,32-,33-,34-/m0/s1.
What are the key properties of (4S,4aR,5aS,12aR)-2-acetyl-4,7-bis(dimethylamino)-9-hex-1-ynyl-4a,5a-dihydroxy-3,10,12,12a-tetramethyl-5,6-dihydro-4H-tetracene-1,11-dione?
(4S,4aR,5aS,12aR)-2-acetyl-4,7-bis(dimethylamino)-9-hex-1-ynyl-4a,5a-dihydroxy-3,10,12,12a-tetramethyl-5,6-dihydro-4H-tetracene-1,11-dione has a molecular weight of 560.74 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5aS,12aR)-2-acetyl-4,7-bis(dimethylamino)-9-hex-1-ynyl-4a,5a-dihydroxy-3,10,12,12a-tetramethyl-5,6-dihydro-4H-tetracene-1,11-dione is sourced from PubChem (CID 59979664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).