methyl 2-[(3R,4S,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-6-oxa-1-azaspiro[2.5]octan-7-yl]acetate

C29H46N2O8 — CID 163618592

IUPACmethyl 2-[(3R,4S,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-6-oxa-1-azaspiro[2.5]octan-7-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@]2(CN2)[C@H](O)[C@@H](CC/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)O1
InChIInChI=1S/C29H46N2O8/c1-17(8-11-25-28(35)29(16-30-29)15-22(39-25)14-27(34)36-6)7-10-24-18(2)13-23(20(4)38-24)31-26(33)12-9-19(3)37-21(5)32/h7,9,12,18-20,22-25,28,30,35H,8,10-11,13-16H2,1-6H3,(H,31,33)/b12-9-,17-7+/t18-,19-,20+,22+,23+,24-,25+,28+,29+/m0/s1
InChIKeyHMDKXXNMEKINGZ-ZLPFYNKMSA-N
MW550.69 g/mol
LogP2.33
Rot. Bonds11

About methyl 2-[(3R,4S,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-6-oxa-1-azaspiro[2.5]octan-7-yl]acetate

methyl 2-[(3R,4S,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-6-oxa-1-azaspiro[2.5]octan-7-yl]acetate (PubChem CID 163618592) has the molecular formula C29H46N2O8 and a molecular weight of 550.69 g/mol. Its IUPAC name is methyl 2-[(3R,4S,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-6-oxa-1-azaspiro[2.5]octan-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4S,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-6-oxa-1-azaspiro[2.5]octan-7-yl]acetate
PubChem CID163618592
Molecular FormulaC29H46N2O8
Molecular Weight550.69 g/mol
Exact Mass550.33
IUPAC Namemethyl 2-[(3R,4S,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-6-oxa-1-azaspiro[2.5]octan-7-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@]2(CN2)[C@H](O)[C@@H](CC/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)O1
InChIInChI=1S/C29H46N2O8/c1-17(8-11-25-28(35)29(16-30-29)15-22(39-25)14-27(34)36-6)7-10-24-18(2)13-23(20(4)38-24)31-26(33)12-9-19(3)37-21(5)32/h7,9,12,18-20,22-25,28,30,35H,8,10-11,13-16H2,1-6H3,(H,31,33)/b12-9-,17-7+/t18-,19-,20+,22+,23+,24-,25+,28+,29+/m0/s1
InChIKeyHMDKXXNMEKINGZ-ZLPFYNKMSA-N
XLogP2.33
TPSA142.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.69
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2-[(3R,4S,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-6-oxa-1-azaspiro[2.5]octan-7-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4S,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-6-oxa-1-azaspiro[2.5]octan-7-yl]acetate?
The IUPAC name of methyl 2-[(3R,4S,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-6-oxa-1-azaspiro[2.5]octan-7-yl]acetate (CID 163618592) is methyl 2-[(3R,4S,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-6-oxa-1-azaspiro[2.5]octan-7-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4S,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-6-oxa-1-azaspiro[2.5]octan-7-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4S,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-6-oxa-1-azaspiro[2.5]octan-7-yl]acetate is COC(=O)C[C@@H]1C[C@@]2(CN2)[C@H](O)[C@@H](CC/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)O1.
What is the InChIKey of methyl 2-[(3R,4S,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-6-oxa-1-azaspiro[2.5]octan-7-yl]acetate?
The InChIKey is HMDKXXNMEKINGZ-ZLPFYNKMSA-N. The full InChI is InChI=1S/C29H46N2O8/c1-17(8-11-25-28(35)29(16-30-29)15-22(39-25)14-27(34)36-6)7-10-24-18(2)13-23(20(4)38-24)31-26(33)12-9-19(3)37-21(5)32/h7,9,12,18-20,22-25,28,30,35H,8,10-11,13-16H2,1-6H3,(H,31,33)/b12-9-,17-7+/t18-,19-,20+,22+,23+,24-,25+,28+,29+/m0/s1.
What are the key properties of methyl 2-[(3R,4S,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-6-oxa-1-azaspiro[2.5]octan-7-yl]acetate?
methyl 2-[(3R,4S,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-6-oxa-1-azaspiro[2.5]octan-7-yl]acetate has a molecular weight of 550.69 g/mol, XLogP of 2.33, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4S,5R,7S)-5-[(E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpent-3-enyl]-4-hydroxy-6-oxa-1-azaspiro[2.5]octan-7-yl]acetate is sourced from PubChem (CID 163618592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).