5-[[(1R)-7-[(8S)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione

C38H34N4O12 — CID 99648107

IUPAC5-[[(1R)-7-[(8S)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc2c(c(O)c1-c1c(C)cc3c(c1O)[C@@H](C=C1C(=O)NC(=O)NC1=O)C(=O)C(O)=C3C(C)C)[C@H](C=C1C(=O)NC(=O)NC1=O)C(=O)C(O)=C2C(C)C
InChIInChI=1S/C38H34N4O12/c1-11(2)21-15-7-13(5)23(29(45)25(15)17(27(43)31(21)47)9-19-33(49)39-37(53)40-34(19)50)24-14(6)8-16-22(12(3)4)32(48)28(44)18(26(16)30(24)46)10-20-35(51)41-38(54)42-36(20)52/h7-12,17-18,45-48H,1-6H3,(H2,39,40,49,50,53)(H2,41,42,51,52,54)/t17-,18+
InChIKeyOIORHSUREQPUOV-HDICACEKSA-N
MW738.71 g/mol
LogP3.15
Rot. Bonds5

About 5-[[(1R)-7-[(8S)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[(1R)-7-[(8S)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 99648107) has the molecular formula C38H34N4O12 and a molecular weight of 738.71 g/mol. Its IUPAC name is 5-[[(1R)-7-[(8S)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[(1R)-7-[(8S)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID99648107
Molecular FormulaC38H34N4O12
Molecular Weight738.71 g/mol
Exact Mass738.22
IUPAC Name5-[[(1R)-7-[(8S)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc2c(c(O)c1-c1c(C)cc3c(c1O)[C@@H](C=C1C(=O)NC(=O)NC1=O)C(=O)C(O)=C3C(C)C)[C@H](C=C1C(=O)NC(=O)NC1=O)C(=O)C(O)=C2C(C)C
InChIInChI=1S/C38H34N4O12/c1-11(2)21-15-7-13(5)23(29(45)25(15)17(27(43)31(21)47)9-19-33(49)39-37(53)40-34(19)50)24-14(6)8-16-22(12(3)4)32(48)28(44)18(26(16)30(24)46)10-20-35(51)41-38(54)42-36(20)52/h7-12,17-18,45-48H,1-6H3,(H2,39,40,49,50,53)(H2,41,42,51,52,54)/t17-,18+
InChIKeyOIORHSUREQPUOV-HDICACEKSA-N
XLogP3.15
TPSA265.60 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.71
LogP ≤ 53.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-7-[(8S)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[(1R)-7-[(8S)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 99648107) is 5-[[(1R)-7-[(8S)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[(1R)-7-[(8S)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[(1R)-7-[(8S)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)[C@@H](C=C1C(=O)NC(=O)NC1=O)C(=O)C(O)=C3C(C)C)[C@H](C=C1C(=O)NC(=O)NC1=O)C(=O)C(O)=C2C(C)C.
What is the InChIKey of 5-[[(1R)-7-[(8S)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is OIORHSUREQPUOV-HDICACEKSA-N. The full InChI is InChI=1S/C38H34N4O12/c1-11(2)21-15-7-13(5)23(29(45)25(15)17(27(43)31(21)47)9-19-33(49)39-37(53)40-34(19)50)24-14(6)8-16-22(12(3)4)32(48)28(44)18(26(16)30(24)46)10-20-35(51)41-38(54)42-36(20)52/h7-12,17-18,45-48H,1-6H3,(H2,39,40,49,50,53)(H2,41,42,51,52,54)/t17-,18+.
What are the key properties of 5-[[(1R)-7-[(8S)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[(1R)-7-[(8S)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 738.71 g/mol, XLogP of 3.15, 5 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-7-[(8S)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 99648107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).