2-[4a-(diaminomethylideneamino)-1,12',15'-trihydroxy-5',8-dimethyl-4',18'-dioxo-27'-(2-phenylethenyl)spiro[3,4,8,8a-tetrahydro-1H-naphthalene-7,28'-heptacyclo[13.10.2.212,20.01,17.05,26.011,16.011,20]nonacosa-13,16-dien-7-yne]-2-ylidene]propanoic acid

C52H61N3O7 — CID 163000862

IUPAC2-[4a-(diaminomethylideneamino)-1,12',15'-trihydroxy-5',8-dimethyl-4',18'-dioxo-27'-(2-phenylethenyl)spiro[3,4,8,8a-tetrahydro-1H-naphthalene-7,28'-heptacyclo[13.10.2.212,20.01,17.05,26.011,16.011,20]nonacosa-13,16-dien-7-yne]-2-ylidene]propanoic acid
SMILESCC(C(=O)O)=C1CCC2(N=C(N)N)C=CC3(CC4(O)C=CC5(O)C6=C7C(=O)CC38CCCCCC73CCC(=O)C(C)(CC#CCCC648)C3C5C=Cc3ccccc3)C(C)C2C1O
InChIInChI=1S/C52H61N3O7/c1-31(43(59)60)34-17-24-48(55-44(53)54)26-25-47(32(2)38(48)40(34)58)30-50(61)27-28-51(62)35(16-15-33-13-7-4-8-14-33)41-45(3)19-9-5-12-22-52(50)42(51)39-36(56)29-49(47,52)21-11-6-10-20-46(39,41)23-18-37(45)57/h4,7-8,13-16,25-28,32,35,38,40-41,58,61-62H,6,10-12,17-24,29-30H2,1-3H3,(H,59,60)(H4,53,54,55)
InChIKeyVKDMCSNJZFSPPG-UHFFFAOYSA-N
MW840.07 g/mol
LogP6.51
Rot. Bonds4

About 2-[4a-(diaminomethylideneamino)-1,12',15'-trihydroxy-5',8-dimethyl-4',18'-dioxo-27'-(2-phenylethenyl)spiro[3,4,8,8a-tetrahydro-1H-naphthalene-7,28'-heptacyclo[13.10.2.212,20.01,17.05,26.011,16.011,20]nonacosa-13,16-dien-7-yne]-2-ylidene]propanoic acid

2-[4a-(diaminomethylideneamino)-1,12',15'-trihydroxy-5',8-dimethyl-4',18'-dioxo-27'-(2-phenylethenyl)spiro[3,4,8,8a-tetrahydro-1H-naphthalene-7,28'-heptacyclo[13.10.2.212,20.01,17.05,26.011,16.011,20]nonacosa-13,16-dien-7-yne]-2-ylidene]propanoic acid (PubChem CID 163000862) has the molecular formula C52H61N3O7 and a molecular weight of 840.07 g/mol. Its IUPAC name is 2-[4a-(diaminomethylideneamino)-1,12',15'-trihydroxy-5',8-dimethyl-4',18'-dioxo-27'-(2-phenylethenyl)spiro[3,4,8,8a-tetrahydro-1H-naphthalene-7,28'-heptacyclo[13.10.2.212,20.01,17.05,26.011,16.011,20]nonacosa-13,16-dien-7-yne]-2-ylidene]propanoic acid.

Molecular Properties

Compound Name2-[4a-(diaminomethylideneamino)-1,12',15'-trihydroxy-5',8-dimethyl-4',18'-dioxo-27'-(2-phenylethenyl)spiro[3,4,8,8a-tetrahydro-1H-naphthalene-7,28'-heptacyclo[13.10.2.212,20.01,17.05,26.011,16.011,20]nonacosa-13,16-dien-7-yne]-2-ylidene]propanoic acid
PubChem CID163000862
Molecular FormulaC52H61N3O7
Molecular Weight840.07 g/mol
Exact Mass839.45
IUPAC Name2-[4a-(diaminomethylideneamino)-1,12',15'-trihydroxy-5',8-dimethyl-4',18'-dioxo-27'-(2-phenylethenyl)spiro[3,4,8,8a-tetrahydro-1H-naphthalene-7,28'-heptacyclo[13.10.2.212,20.01,17.05,26.011,16.011,20]nonacosa-13,16-dien-7-yne]-2-ylidene]propanoic acid
SMILESCC(C(=O)O)=C1CCC2(N=C(N)N)C=CC3(CC4(O)C=CC5(O)C6=C7C(=O)CC38CCCCCC73CCC(=O)C(C)(CC#CCCC648)C3C5C=Cc3ccccc3)C(C)C2C1O
InChIInChI=1S/C52H61N3O7/c1-31(43(59)60)34-17-24-48(55-44(53)54)26-25-47(32(2)38(48)40(34)58)30-50(61)27-28-51(62)35(16-15-33-13-7-4-8-14-33)41-45(3)19-9-5-12-22-52(50)42(51)39-36(56)29-49(47,52)21-11-6-10-20-46(39,41)23-18-37(45)57/h4,7-8,13-16,25-28,32,35,38,40-41,58,61-62H,6,10-12,17-24,29-30H2,1-3H3,(H,59,60)(H4,53,54,55)
InChIKeyVKDMCSNJZFSPPG-UHFFFAOYSA-N
XLogP6.51
TPSA196.53 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.07
LogP ≤ 56.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4a-(diaminomethylideneamino)-1,12',15'-trihydroxy-5',8-dimethyl-4',18'-dioxo-27'-(2-phenylethenyl)spiro[3,4,8,8a-tetrahydro-1H-naphthalene-7,28'-heptacyclo[13.10.2.212,20.01,17.05,26.011,16.011,20]nonacosa-13,16-dien-7-yne]-2-ylidene]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4a-(diaminomethylideneamino)-1,12',15'-trihydroxy-5',8-dimethyl-4',18'-dioxo-27'-(2-phenylethenyl)spiro[3,4,8,8a-tetrahydro-1H-naphthalene-7,28'-heptacyclo[13.10.2.212,20.01,17.05,26.011,16.011,20]nonacosa-13,16-dien-7-yne]-2-ylidene]propanoic acid?
The IUPAC name of 2-[4a-(diaminomethylideneamino)-1,12',15'-trihydroxy-5',8-dimethyl-4',18'-dioxo-27'-(2-phenylethenyl)spiro[3,4,8,8a-tetrahydro-1H-naphthalene-7,28'-heptacyclo[13.10.2.212,20.01,17.05,26.011,16.011,20]nonacosa-13,16-dien-7-yne]-2-ylidene]propanoic acid (CID 163000862) is 2-[4a-(diaminomethylideneamino)-1,12',15'-trihydroxy-5',8-dimethyl-4',18'-dioxo-27'-(2-phenylethenyl)spiro[3,4,8,8a-tetrahydro-1H-naphthalene-7,28'-heptacyclo[13.10.2.212,20.01,17.05,26.011,16.011,20]nonacosa-13,16-dien-7-yne]-2-ylidene]propanoic acid.
What is the SMILES notation for 2-[4a-(diaminomethylideneamino)-1,12',15'-trihydroxy-5',8-dimethyl-4',18'-dioxo-27'-(2-phenylethenyl)spiro[3,4,8,8a-tetrahydro-1H-naphthalene-7,28'-heptacyclo[13.10.2.212,20.01,17.05,26.011,16.011,20]nonacosa-13,16-dien-7-yne]-2-ylidene]propanoic acid?
The canonical SMILES for 2-[4a-(diaminomethylideneamino)-1,12',15'-trihydroxy-5',8-dimethyl-4',18'-dioxo-27'-(2-phenylethenyl)spiro[3,4,8,8a-tetrahydro-1H-naphthalene-7,28'-heptacyclo[13.10.2.212,20.01,17.05,26.011,16.011,20]nonacosa-13,16-dien-7-yne]-2-ylidene]propanoic acid is CC(C(=O)O)=C1CCC2(N=C(N)N)C=CC3(CC4(O)C=CC5(O)C6=C7C(=O)CC38CCCCCC73CCC(=O)C(C)(CC#CCCC648)C3C5C=Cc3ccccc3)C(C)C2C1O.
What is the InChIKey of 2-[4a-(diaminomethylideneamino)-1,12',15'-trihydroxy-5',8-dimethyl-4',18'-dioxo-27'-(2-phenylethenyl)spiro[3,4,8,8a-tetrahydro-1H-naphthalene-7,28'-heptacyclo[13.10.2.212,20.01,17.05,26.011,16.011,20]nonacosa-13,16-dien-7-yne]-2-ylidene]propanoic acid?
The InChIKey is VKDMCSNJZFSPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61N3O7/c1-31(43(59)60)34-17-24-48(55-44(53)54)26-25-47(32(2)38(48)40(34)58)30-50(61)27-28-51(62)35(16-15-33-13-7-4-8-14-33)41-45(3)19-9-5-12-22-52(50)42(51)39-36(56)29-49(47,52)21-11-6-10-20-46(39,41)23-18-37(45)57/h4,7-8,13-16,25-28,32,35,38,40-41,58,61-62H,6,10-12,17-24,29-30H2,1-3H3,(H,59,60)(H4,53,54,55).
What are the key properties of 2-[4a-(diaminomethylideneamino)-1,12',15'-trihydroxy-5',8-dimethyl-4',18'-dioxo-27'-(2-phenylethenyl)spiro[3,4,8,8a-tetrahydro-1H-naphthalene-7,28'-heptacyclo[13.10.2.212,20.01,17.05,26.011,16.011,20]nonacosa-13,16-dien-7-yne]-2-ylidene]propanoic acid?
2-[4a-(diaminomethylideneamino)-1,12',15'-trihydroxy-5',8-dimethyl-4',18'-dioxo-27'-(2-phenylethenyl)spiro[3,4,8,8a-tetrahydro-1H-naphthalene-7,28'-heptacyclo[13.10.2.212,20.01,17.05,26.011,16.011,20]nonacosa-13,16-dien-7-yne]-2-ylidene]propanoic acid has a molecular weight of 840.07 g/mol, XLogP of 6.51, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4a-(diaminomethylideneamino)-1,12',15'-trihydroxy-5',8-dimethyl-4',18'-dioxo-27'-(2-phenylethenyl)spiro[3,4,8,8a-tetrahydro-1H-naphthalene-7,28'-heptacyclo[13.10.2.212,20.01,17.05,26.011,16.011,20]nonacosa-13,16-dien-7-yne]-2-ylidene]propanoic acid is sourced from PubChem (CID 163000862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).