bis([(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate);phosphoric acid;hydrate

C30H41N8O15P — CID 173041193

IUPACbis([(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate);phosphoric acid;hydrate
SMILESCO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12.CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12.O.O=P(O)(O)O
InChIInChI=1S/2C15H18N4O5.H3O4P.H2O/c2*1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20;1-5(2,3)4;/h2*6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22);(H3,1,2,3,4);1H2/t2*6-,7+,13+,15-;;/m11../s1
InChIKeyVOEWBNKWYGKJSE-PCMLZAMISA-N
MW784.67 g/mol
LogP-5.06
Rot. Bonds6

About bis([(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate);phosphoric acid;hydrate

bis([(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate);phosphoric acid;hydrate (PubChem CID 173041193) has the molecular formula C30H41N8O15P and a molecular weight of 784.67 g/mol. Its IUPAC name is bis([(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate);phosphoric acid;hydrate.

Molecular Properties

Compound Namebis([(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate);phosphoric acid;hydrate
PubChem CID173041193
Molecular FormulaC30H41N8O15P
Molecular Weight784.67 g/mol
Exact Mass784.24
IUPAC Namebis([(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate);phosphoric acid;hydrate
SMILESCO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12.CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12.O.O=P(O)(O)O
InChIInChI=1S/2C15H18N4O5.H3O4P.H2O/c2*1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20;1-5(2,3)4;/h2*6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22);(H3,1,2,3,4);1H2/t2*6-,7+,13+,15-;;/m11../s1
InChIKeyVOEWBNKWYGKJSE-PCMLZAMISA-N
XLogP-5.06
TPSA403.04 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.67
LogP ≤ 5-5.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze bis([(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate);phosphoric acid;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis([(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate);phosphoric acid;hydrate?
The IUPAC name of bis([(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate);phosphoric acid;hydrate (CID 173041193) is bis([(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate);phosphoric acid;hydrate.
What is the SMILES notation for bis([(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate);phosphoric acid;hydrate?
The canonical SMILES for bis([(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate);phosphoric acid;hydrate is CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12.CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12.O.O=P(O)(O)O.
What is the InChIKey of bis([(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate);phosphoric acid;hydrate?
The InChIKey is VOEWBNKWYGKJSE-PCMLZAMISA-N. The full InChI is InChI=1S/2C15H18N4O5.H3O4P.H2O/c2*1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20;1-5(2,3)4;/h2*6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22);(H3,1,2,3,4);1H2/t2*6-,7+,13+,15-;;/m11../s1.
What are the key properties of bis([(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate);phosphoric acid;hydrate?
bis([(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate);phosphoric acid;hydrate has a molecular weight of 784.67 g/mol, XLogP of -5.06, 6 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate);phosphoric acid;hydrate is sourced from PubChem (CID 173041193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).