butyl 3-[(6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-ynoate

C28H30N2O9 — CID 134184631

IUPACbutyl 3-[(6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-ynoate
SMILESCCCCOC(=O)C#Cc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3CC1C2
InChIInChI=1S/C28H30N2O9/c1-4-5-8-39-19(32)7-6-13-11-17(30(2)3)16-10-14-9-15-12-18(31)22(27(29)37)26(36)28(15,38)25(35)20(14)24(34)21(16)23(13)33/h11,14-15,33-34,36,38H,4-5,8-10,12H2,1-3H3,(H2,29,37)/t14?,15-,28-/m0/s1
InChIKeyDXBUQWZNYAUJRS-YOYZZMOHSA-N
MW538.55 g/mol
LogP1.18
Rot. Bonds5

About butyl 3-[(6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-ynoate

butyl 3-[(6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-ynoate (PubChem CID 134184631) has the molecular formula C28H30N2O9 and a molecular weight of 538.55 g/mol. Its IUPAC name is butyl 3-[(6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-ynoate.

Molecular Properties

Compound Namebutyl 3-[(6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-ynoate
PubChem CID134184631
Molecular FormulaC28H30N2O9
Molecular Weight538.55 g/mol
Exact Mass538.20
IUPAC Namebutyl 3-[(6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-ynoate
SMILESCCCCOC(=O)C#Cc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3CC1C2
InChIInChI=1S/C28H30N2O9/c1-4-5-8-39-19(32)7-6-13-11-17(30(2)3)16-10-14-9-15-12-18(31)22(27(29)37)26(36)28(15,38)25(35)20(14)24(34)21(16)23(13)33/h11,14-15,33-34,36,38H,4-5,8-10,12H2,1-3H3,(H2,29,37)/t14?,15-,28-/m0/s1
InChIKeyDXBUQWZNYAUJRS-YOYZZMOHSA-N
XLogP1.18
TPSA187.69 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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'}

Analyze butyl 3-[(6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-ynoate with MolForge

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Related Compounds

butyl (E)-3-[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate
CID 54723001
(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
(12aR)-7-(dimethylamino)-9-[[ethyl(formyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653888
(4aS,12aR)-9-acetyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70909570
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[2-(4-nitrophenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647432
methyl (5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carboxylate
CID 54741947
2-methoxyethyl 3-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate
CID 160712796
ethyl N-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
CID 54720879
(4aS,5aR,12aR)-9-(4,4-difluorobutyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 158908312
2-[(10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-oxoacetic acid
CID 118554326
7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722711
9-(acetamidomethyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722900

Frequently Asked Questions

What is the IUPAC name of butyl 3-[(6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-ynoate?
The IUPAC name of butyl 3-[(6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-ynoate (CID 134184631) is butyl 3-[(6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-ynoate.
What is the SMILES notation for butyl 3-[(6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-ynoate?
The canonical SMILES for butyl 3-[(6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-ynoate is CCCCOC(=O)C#Cc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3CC1C2.
What is the InChIKey of butyl 3-[(6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-ynoate?
The InChIKey is DXBUQWZNYAUJRS-YOYZZMOHSA-N. The full InChI is InChI=1S/C28H30N2O9/c1-4-5-8-39-19(32)7-6-13-11-17(30(2)3)16-10-14-9-15-12-18(31)22(27(29)37)26(36)28(15,38)25(35)20(14)24(34)21(16)23(13)33/h11,14-15,33-34,36,38H,4-5,8-10,12H2,1-3H3,(H2,29,37)/t14?,15-,28-/m0/s1.
What are the key properties of butyl 3-[(6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-ynoate?
butyl 3-[(6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-ynoate has a molecular weight of 538.55 g/mol, XLogP of 1.18, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[(6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-ynoate is sourced from PubChem (CID 134184631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).