[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-[(E)-4-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]but-2-enyl]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate

C50H66N4O12 — CID 118024422

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-[(E)-4-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]but-2-enyl]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(Cc3ccc(C/C=C/CN4CCCC5(CCN(C(=O)CNC(=O)OC(C)(C)C)CC5)C4)cc3)c3c(C)cccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C50H66N4O12/c1-32-13-11-15-40-43(32)39(29-54(40)47-46(64-36(5)58)45(63-35(4)57)44(62-34(3)56)41(65-47)30-61-33(2)55)27-38-18-16-37(17-19-38)14-9-10-23-52-24-12-20-50(31-52)21-25-53(26-22-50)42(59)28-51-48(60)66-49(6,7)8/h9-11,13,15-19,29,41,44-47H,12,14,20-28,30-31H2,1-8H3,(H,51,60)/b10-9+/t41-,44-,45+,46-,47-/m1/s1
InChIKeyBKWZSYUPENUTIB-RJTIWNNTSA-N
MW915.09 g/mol
LogP6.12
Rot. Bonds14

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-[(E)-4-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]but-2-enyl]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-[(E)-4-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]but-2-enyl]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 118024422) has the molecular formula C50H66N4O12 and a molecular weight of 915.09 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-[(E)-4-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]but-2-enyl]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-[(E)-4-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]but-2-enyl]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate
PubChem CID118024422
Molecular FormulaC50H66N4O12
Molecular Weight915.09 g/mol
Exact Mass914.47
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-[(E)-4-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]but-2-enyl]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(Cc3ccc(C/C=C/CN4CCCC5(CCN(C(=O)CNC(=O)OC(C)(C)C)CC5)C4)cc3)c3c(C)cccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C50H66N4O12/c1-32-13-11-15-40-43(32)39(29-54(40)47-46(64-36(5)58)45(63-35(4)57)44(62-34(3)56)41(65-47)30-61-33(2)55)27-38-18-16-37(17-19-38)14-9-10-23-52-24-12-20-50(31-52)21-25-53(26-22-50)42(59)28-51-48(60)66-49(6,7)8/h9-11,13,15-19,29,41,44-47H,12,14,20-28,30-31H2,1-8H3,(H,51,60)/b10-9+/t41-,44-,45+,46-,47-/m1/s1
InChIKeyBKWZSYUPENUTIB-RJTIWNNTSA-N
XLogP6.12
TPSA181.24 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.09
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-[(E)-4-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]but-2-enyl]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-[(E)-4-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]but-2-enyl]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-[(E)-4-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]but-2-enyl]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate (CID 118024422) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-[(E)-4-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]but-2-enyl]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-[(E)-4-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]but-2-enyl]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-[(E)-4-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]but-2-enyl]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(Cc3ccc(C/C=C/CN4CCCC5(CCN(C(=O)CNC(=O)OC(C)(C)C)CC5)C4)cc3)c3c(C)cccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-[(E)-4-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]but-2-enyl]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is BKWZSYUPENUTIB-RJTIWNNTSA-N. The full InChI is InChI=1S/C50H66N4O12/c1-32-13-11-15-40-43(32)39(29-54(40)47-46(64-36(5)58)45(63-35(4)57)44(62-34(3)56)41(65-47)30-61-33(2)55)27-38-18-16-37(17-19-38)14-9-10-23-52-24-12-20-50(31-52)21-25-53(26-22-50)42(59)28-51-48(60)66-49(6,7)8/h9-11,13,15-19,29,41,44-47H,12,14,20-28,30-31H2,1-8H3,(H,51,60)/b10-9+/t41-,44-,45+,46-,47-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-[(E)-4-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]but-2-enyl]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-[(E)-4-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]but-2-enyl]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 915.09 g/mol, XLogP of 6.12, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-[(E)-4-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]but-2-enyl]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 118024422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).