(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(methoxyiminomethyl)pyrrol-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid

C27H30N4O12S — CID 54737256

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(methoxyiminomethyl)pyrrol-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
SMILESCON=Cc1ccn(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1.O=S(=O)(O)O
InChIInChI=1S/C27H28N4O8.H2O4S/c1-30(2)21-15-9-13-8-14-16(31-7-6-12(11-31)10-29-39-3)4-5-17(32)19(14)22(33)18(13)24(35)27(15,38)25(36)20(23(21)34)26(28)37;1-5(2,3)4/h4-7,10-11,13,15,21,32-33,36,38H,8-9H2,1-3H3,(H2,28,37);(H2,1,2,3,4)/t13-,15-,21-,27-;/m0./s1
InChIKeyDHAYLCPDLZDKEW-NOUUPPRVSA-N
MW634.62 g/mol
LogP0.08
Rot. Bonds5

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(methoxyiminomethyl)pyrrol-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(methoxyiminomethyl)pyrrol-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid (PubChem CID 54737256) has the molecular formula C27H30N4O12S and a molecular weight of 634.62 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(methoxyiminomethyl)pyrrol-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(methoxyiminomethyl)pyrrol-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
PubChem CID54737256
Molecular FormulaC27H30N4O12S
Molecular Weight634.62 g/mol
Exact Mass634.16
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(methoxyiminomethyl)pyrrol-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
SMILESCON=Cc1ccn(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1.O=S(=O)(O)O
InChIInChI=1S/C27H28N4O8.H2O4S/c1-30(2)21-15-9-13-8-14-16(31-7-6-12(11-31)10-29-39-3)4-5-17(32)19(14)22(33)18(13)24(35)27(15,38)25(36)20(23(21)34)26(28)37;1-5(2,3)4/h4-7,10-11,13,15,21,32-33,36,38H,8-9H2,1-3H3,(H2,28,37);(H2,1,2,3,4)/t13-,15-,21-,27-;/m0./s1
InChIKeyDHAYLCPDLZDKEW-NOUUPPRVSA-N
XLogP0.08
TPSA262.51 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.62
LogP ≤ 50.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(methoxyiminomethyl)pyrrol-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(methoxyiminomethyl)pyrrol-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid (CID 54737256) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(methoxyiminomethyl)pyrrol-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(methoxyiminomethyl)pyrrol-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(methoxyiminomethyl)pyrrol-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid is CON=Cc1ccn(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1.O=S(=O)(O)O.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(methoxyiminomethyl)pyrrol-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid?
The InChIKey is DHAYLCPDLZDKEW-NOUUPPRVSA-N. The full InChI is InChI=1S/C27H28N4O8.H2O4S/c1-30(2)21-15-9-13-8-14-16(31-7-6-12(11-31)10-29-39-3)4-5-17(32)19(14)22(33)18(13)24(35)27(15,38)25(36)20(23(21)34)26(28)37;1-5(2,3)4/h4-7,10-11,13,15,21,32-33,36,38H,8-9H2,1-3H3,(H2,28,37);(H2,1,2,3,4)/t13-,15-,21-,27-;/m0./s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(methoxyiminomethyl)pyrrol-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(methoxyiminomethyl)pyrrol-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid has a molecular weight of 634.62 g/mol, XLogP of 0.08, 5 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(methoxyiminomethyl)pyrrol-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid is sourced from PubChem (CID 54737256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).