(5R,7R)-4-amino-7-[(2R,5S,6S)-6-[(2S,3S,6R)-6-[(5R,7R)-4-amino-6-methyl-2-oxo-1,8-dioxaspiro[4.5]dec-3-en-7-yl]-3-methyloxan-2-yl]-5-methyloxan-2-yl]-6-methyl-1,8-dioxaspiro[4.5]dec-3-en-2-one

C30H44N2O8 — CID 102063890

IUPAC(5R,7R)-4-amino-7-[(2R,5S,6S)-6-[(2S,3S,6R)-6-[(5R,7R)-4-amino-6-methyl-2-oxo-1,8-dioxaspiro[4.5]dec-3-en-7-yl]-3-methyloxan-2-yl]-5-methyloxan-2-yl]-6-methyl-1,8-dioxaspiro[4.5]dec-3-en-2-one
SMILESCC1[C@H]([C@H]2CC[C@H](C)[C@@H]([C@H]3O[C@@H]([C@@H]4OCC[C@@]5(OC(=O)C=C5N)C4C)CC[C@@H]3C)O2)OCC[C@@]12OC(=O)C=C2N
InChIInChI=1S/C30H44N2O8/c1-15-5-7-19(27-17(3)29(9-11-35-27)21(31)13-23(33)39-29)37-25(15)26-16(2)6-8-20(38-26)28-18(4)30(10-12-36-28)22(32)14-24(34)40-30/h13-20,25-28H,5-12,31-32H2,1-4H3/t15-,16-,17?,18?,19+,20+,25-,26-,27+,28+,29+,30+/m0/s1
InChIKeyTUUJZLIITISGKF-CSHRMRDMSA-N
MW560.69 g/mol
LogP2.48
Rot. Bonds3

About (5R,7R)-4-amino-7-[(2R,5S,6S)-6-[(2S,3S,6R)-6-[(5R,7R)-4-amino-6-methyl-2-oxo-1,8-dioxaspiro[4.5]dec-3-en-7-yl]-3-methyloxan-2-yl]-5-methyloxan-2-yl]-6-methyl-1,8-dioxaspiro[4.5]dec-3-en-2-one

(5R,7R)-4-amino-7-[(2R,5S,6S)-6-[(2S,3S,6R)-6-[(5R,7R)-4-amino-6-methyl-2-oxo-1,8-dioxaspiro[4.5]dec-3-en-7-yl]-3-methyloxan-2-yl]-5-methyloxan-2-yl]-6-methyl-1,8-dioxaspiro[4.5]dec-3-en-2-one (PubChem CID 102063890) has the molecular formula C30H44N2O8 and a molecular weight of 560.69 g/mol. Its IUPAC name is (5R,7R)-4-amino-7-[(2R,5S,6S)-6-[(2S,3S,6R)-6-[(5R,7R)-4-amino-6-methyl-2-oxo-1,8-dioxaspiro[4.5]dec-3-en-7-yl]-3-methyloxan-2-yl]-5-methyloxan-2-yl]-6-methyl-1,8-dioxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name(5R,7R)-4-amino-7-[(2R,5S,6S)-6-[(2S,3S,6R)-6-[(5R,7R)-4-amino-6-methyl-2-oxo-1,8-dioxaspiro[4.5]dec-3-en-7-yl]-3-methyloxan-2-yl]-5-methyloxan-2-yl]-6-methyl-1,8-dioxaspiro[4.5]dec-3-en-2-one
PubChem CID102063890
Molecular FormulaC30H44N2O8
Molecular Weight560.69 g/mol
Exact Mass560.31
IUPAC Name(5R,7R)-4-amino-7-[(2R,5S,6S)-6-[(2S,3S,6R)-6-[(5R,7R)-4-amino-6-methyl-2-oxo-1,8-dioxaspiro[4.5]dec-3-en-7-yl]-3-methyloxan-2-yl]-5-methyloxan-2-yl]-6-methyl-1,8-dioxaspiro[4.5]dec-3-en-2-one
SMILESCC1[C@H]([C@H]2CC[C@H](C)[C@@H]([C@H]3O[C@@H]([C@@H]4OCC[C@@]5(OC(=O)C=C5N)C4C)CC[C@@H]3C)O2)OCC[C@@]12OC(=O)C=C2N
InChIInChI=1S/C30H44N2O8/c1-15-5-7-19(27-17(3)29(9-11-35-27)21(31)13-23(33)39-29)37-25(15)26-16(2)6-8-20(38-26)28-18(4)30(10-12-36-28)22(32)14-24(34)40-30/h13-20,25-28H,5-12,31-32H2,1-4H3/t15-,16-,17?,18?,19+,20+,25-,26-,27+,28+,29+,30+/m0/s1
InChIKeyTUUJZLIITISGKF-CSHRMRDMSA-N
XLogP2.48
TPSA141.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.69
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (5R,7R)-4-amino-7-[(2R,5S,6S)-6-[(2S,3S,6R)-6-[(5R,7R)-4-amino-6-methyl-2-oxo-1,8-dioxaspiro[4.5]dec-3-en-7-yl]-3-methyloxan-2-yl]-5-methyloxan-2-yl]-6-methyl-1,8-dioxaspiro[4.5]dec-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-4-amino-7-[(2R,5S,6S)-6-[(2S,3S,6R)-6-[(5R,7R)-4-amino-6-methyl-2-oxo-1,8-dioxaspiro[4.5]dec-3-en-7-yl]-3-methyloxan-2-yl]-5-methyloxan-2-yl]-6-methyl-1,8-dioxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of (5R,7R)-4-amino-7-[(2R,5S,6S)-6-[(2S,3S,6R)-6-[(5R,7R)-4-amino-6-methyl-2-oxo-1,8-dioxaspiro[4.5]dec-3-en-7-yl]-3-methyloxan-2-yl]-5-methyloxan-2-yl]-6-methyl-1,8-dioxaspiro[4.5]dec-3-en-2-one (CID 102063890) is (5R,7R)-4-amino-7-[(2R,5S,6S)-6-[(2S,3S,6R)-6-[(5R,7R)-4-amino-6-methyl-2-oxo-1,8-dioxaspiro[4.5]dec-3-en-7-yl]-3-methyloxan-2-yl]-5-methyloxan-2-yl]-6-methyl-1,8-dioxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for (5R,7R)-4-amino-7-[(2R,5S,6S)-6-[(2S,3S,6R)-6-[(5R,7R)-4-amino-6-methyl-2-oxo-1,8-dioxaspiro[4.5]dec-3-en-7-yl]-3-methyloxan-2-yl]-5-methyloxan-2-yl]-6-methyl-1,8-dioxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for (5R,7R)-4-amino-7-[(2R,5S,6S)-6-[(2S,3S,6R)-6-[(5R,7R)-4-amino-6-methyl-2-oxo-1,8-dioxaspiro[4.5]dec-3-en-7-yl]-3-methyloxan-2-yl]-5-methyloxan-2-yl]-6-methyl-1,8-dioxaspiro[4.5]dec-3-en-2-one is CC1[C@H]([C@H]2CC[C@H](C)[C@@H]([C@H]3O[C@@H]([C@@H]4OCC[C@@]5(OC(=O)C=C5N)C4C)CC[C@@H]3C)O2)OCC[C@@]12OC(=O)C=C2N.
What is the InChIKey of (5R,7R)-4-amino-7-[(2R,5S,6S)-6-[(2S,3S,6R)-6-[(5R,7R)-4-amino-6-methyl-2-oxo-1,8-dioxaspiro[4.5]dec-3-en-7-yl]-3-methyloxan-2-yl]-5-methyloxan-2-yl]-6-methyl-1,8-dioxaspiro[4.5]dec-3-en-2-one?
The InChIKey is TUUJZLIITISGKF-CSHRMRDMSA-N. The full InChI is InChI=1S/C30H44N2O8/c1-15-5-7-19(27-17(3)29(9-11-35-27)21(31)13-23(33)39-29)37-25(15)26-16(2)6-8-20(38-26)28-18(4)30(10-12-36-28)22(32)14-24(34)40-30/h13-20,25-28H,5-12,31-32H2,1-4H3/t15-,16-,17?,18?,19+,20+,25-,26-,27+,28+,29+,30+/m0/s1.
What are the key properties of (5R,7R)-4-amino-7-[(2R,5S,6S)-6-[(2S,3S,6R)-6-[(5R,7R)-4-amino-6-methyl-2-oxo-1,8-dioxaspiro[4.5]dec-3-en-7-yl]-3-methyloxan-2-yl]-5-methyloxan-2-yl]-6-methyl-1,8-dioxaspiro[4.5]dec-3-en-2-one?
(5R,7R)-4-amino-7-[(2R,5S,6S)-6-[(2S,3S,6R)-6-[(5R,7R)-4-amino-6-methyl-2-oxo-1,8-dioxaspiro[4.5]dec-3-en-7-yl]-3-methyloxan-2-yl]-5-methyloxan-2-yl]-6-methyl-1,8-dioxaspiro[4.5]dec-3-en-2-one has a molecular weight of 560.69 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-4-amino-7-[(2R,5S,6S)-6-[(2S,3S,6R)-6-[(5R,7R)-4-amino-6-methyl-2-oxo-1,8-dioxaspiro[4.5]dec-3-en-7-yl]-3-methyloxan-2-yl]-5-methyloxan-2-yl]-6-methyl-1,8-dioxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 102063890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).