(4S,12aR)-9-acetamido-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H34N4O8 — CID 54715221

IUPAC(4S,12aR)-9-acetamido-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCN(CC)c1cc(NC(C)=O)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C27H34N4O8/c1-6-31(7-2)16-10-15(29-11(3)32)21(33)18-13(16)8-12-9-14-20(30(4)5)23(35)19(26(28)38)25(37)27(14,39)24(36)17(12)22(18)34/h10,12,14,20,33-34,37,39H,6-9H2,1-5H3,(H2,28,38)(H,29,32)/t12?,14?,20-,27-/m0/s1
InChIKeyBGCCYPPGPUDFID-XGVZMEGBSA-N
MW542.59 g/mol
LogP0.77
Rot. Bonds6

About (4S,12aR)-9-acetamido-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-9-acetamido-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54715221) has the molecular formula C27H34N4O8 and a molecular weight of 542.59 g/mol. Its IUPAC name is (4S,12aR)-9-acetamido-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aR)-9-acetamido-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54715221
Molecular FormulaC27H34N4O8
Molecular Weight542.59 g/mol
Exact Mass542.24
IUPAC Name(4S,12aR)-9-acetamido-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCN(CC)c1cc(NC(C)=O)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C27H34N4O8/c1-6-31(7-2)16-10-15(29-11(3)32)21(33)18-13(16)8-12-9-14-20(30(4)5)23(35)19(26(28)38)25(37)27(14,39)24(36)17(12)22(18)34/h10,12,14,20,33-34,37,39H,6-9H2,1-5H3,(H2,28,38)(H,29,32)/t12?,14?,20-,27-/m0/s1
InChIKeyBGCCYPPGPUDFID-XGVZMEGBSA-N
XLogP0.77
TPSA193.73 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 50.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-9-acetamido-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,12aR)-9-acetamido-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54715221) is (4S,12aR)-9-acetamido-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,12aR)-9-acetamido-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,12aR)-9-acetamido-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCN(CC)c1cc(NC(C)=O)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4S,12aR)-9-acetamido-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is BGCCYPPGPUDFID-XGVZMEGBSA-N. The full InChI is InChI=1S/C27H34N4O8/c1-6-31(7-2)16-10-15(29-11(3)32)21(33)18-13(16)8-12-9-14-20(30(4)5)23(35)19(26(28)38)25(37)27(14,39)24(36)17(12)22(18)34/h10,12,14,20,33-34,37,39H,6-9H2,1-5H3,(H2,28,38)(H,29,32)/t12?,14?,20-,27-/m0/s1.
What are the key properties of (4S,12aR)-9-acetamido-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,12aR)-9-acetamido-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 542.59 g/mol, XLogP of 0.77, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-9-acetamido-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54715221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).