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

C32H39N3O9 — CID 140505437

IUPACbutyl 3-[(5aS,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-5a,6a-dimethyl-8,11-dioxo-6,7-dihydro-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@@H](N(C)C)[C@]3(C)C[C@]1(C)C2
InChIInChI=1S/C32H39N3O9/c1-8-9-12-44-19(36)11-10-16-13-18(34(4)5)17-14-30(2)15-31(3)26(35(6)7)25(39)21(29(33)42)27(40)32(31,43)28(41)22(30)24(38)20(17)23(16)37/h13,26,37-38,40,43H,8-9,12,14-15H2,1-7H3,(H2,33,42)/t26-,30+,31+,32-/m1/s1
InChIKeyADDHNHZQOWHZNF-SSHYCOHZSA-N
MW609.68 g/mol
LogP1.50
Rot. Bonds6

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

butyl 3-[(5aS,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-5a,6a-dimethyl-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate (PubChem CID 140505437) has the molecular formula C32H39N3O9 and a molecular weight of 609.68 g/mol. Its IUPAC name is butyl 3-[(5aS,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-5a,6a-dimethyl-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate.

Molecular Properties

Compound Namebutyl 3-[(5aS,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-5a,6a-dimethyl-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate
PubChem CID140505437
Molecular FormulaC32H39N3O9
Molecular Weight609.68 g/mol
Exact Mass609.27
IUPAC Namebutyl 3-[(5aS,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-5a,6a-dimethyl-8,11-dioxo-6,7-dihydro-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@@H](N(C)C)[C@]3(C)C[C@]1(C)C2
InChIInChI=1S/C32H39N3O9/c1-8-9-12-44-19(36)11-10-16-13-18(34(4)5)17-14-30(2)15-31(3)26(35(6)7)25(39)21(29(33)42)27(40)32(31,43)28(41)22(30)24(38)20(17)23(16)37/h13,26,37-38,40,43H,8-9,12,14-15H2,1-7H3,(H2,33,42)/t26-,30+,31+,32-/m1/s1
InChIKeyADDHNHZQOWHZNF-SSHYCOHZSA-N
XLogP1.50
TPSA190.93 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.68
LogP ≤ 51.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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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Related Compounds

(4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505498
(4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-fluoro-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140506101
(4S,4aS,5aS,12aR)-10-butoxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140506040
(4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-[5-[(dimethylamino)methyl]thiophen-2-yl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505521
methyl 3-[(5aR,6aS,7S,10aR)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate
CID 59995088
(4S,4aS,5aS,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-7-(4-methylpent-1-ynyl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505845
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
3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]prop-2-enoate
CID 140506153
(4S,4aS,5aS,12aR)-4-(dimethylamino)-7,9-bis[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505542
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-hex-1-ynyl-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995074
(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[(E)-3-oxopent-1-enyl]-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505743
2-[(6aR,10S,10aS,11aS)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]-2-aminoacetic acid
CID 140505662

Frequently Asked Questions

What is the IUPAC name of butyl 3-[(5aS,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-5a,6a-dimethyl-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate?
The IUPAC name of butyl 3-[(5aS,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-5a,6a-dimethyl-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate (CID 140505437) is butyl 3-[(5aS,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-5a,6a-dimethyl-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate.
What is the SMILES notation for butyl 3-[(5aS,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-5a,6a-dimethyl-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate?
The canonical SMILES for butyl 3-[(5aS,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-5a,6a-dimethyl-8,11-dioxo-6,7-dihydro-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@@H](N(C)C)[C@]3(C)C[C@]1(C)C2.
What is the InChIKey of butyl 3-[(5aS,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-5a,6a-dimethyl-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate?
The InChIKey is ADDHNHZQOWHZNF-SSHYCOHZSA-N. The full InChI is InChI=1S/C32H39N3O9/c1-8-9-12-44-19(36)11-10-16-13-18(34(4)5)17-14-30(2)15-31(3)26(35(6)7)25(39)21(29(33)42)27(40)32(31,43)28(41)22(30)24(38)20(17)23(16)37/h13,26,37-38,40,43H,8-9,12,14-15H2,1-7H3,(H2,33,42)/t26-,30+,31+,32-/m1/s1.
What are the key properties of butyl 3-[(5aS,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-5a,6a-dimethyl-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate?
butyl 3-[(5aS,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-5a,6a-dimethyl-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate has a molecular weight of 609.68 g/mol, XLogP of 1.50, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[(5aS,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-5a,6a-dimethyl-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate is sourced from PubChem (CID 140505437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).