2-[(1R,4R,7S,9S,10E,17R,19S,20R,29S,32R)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one

C42H61NO7 — CID 139291739

IUPAC2-[(1R,4R,7S,9S,10E,17R,19S,20R,29S,32R)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one
SMILESC=C1CCCC2=NC[C@H](C)[C@@H](C)C[C@@]23CCC(C2C=C(C)C(=O)O2)=C(C)C3/C=C(/C)[C@@H](O)C[C@@H]2CC[C@@]3(CC[C@@]4(O[C@@H](CC[C@@]4(C)O)C1)O3)O2
InChIInChI=1S/C42H61NO7/c1-25-9-8-10-37-40(23-28(4)29(5)24-43-37)15-13-33(36-21-27(3)38(45)47-36)30(6)34(40)20-26(2)35(44)22-32-12-16-41(48-32)17-18-42(50-41)39(7,46)14-11-31(19-25)49-42/h20-21,28-29,31-32,34-36,44,46H,1,8-19,22-24H2,2-7H3/b26-20-/t28-,29-,31-,32-,34?,35-,36?,39+,40+,41+,42+/m0/s1
InChIKeyTWYUDVVIPSUDIG-QUCHZRQXSA-N
MW691.95 g/mol
LogP7.83
Rot. Bonds1

About 2-[(1R,4R,7S,9S,10E,17R,19S,20R,29S,32R)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one

2-[(1R,4R,7S,9S,10E,17R,19S,20R,29S,32R)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one (PubChem CID 139291739) has the molecular formula C42H61NO7 and a molecular weight of 691.95 g/mol. Its IUPAC name is 2-[(1R,4R,7S,9S,10E,17R,19S,20R,29S,32R)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name2-[(1R,4R,7S,9S,10E,17R,19S,20R,29S,32R)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one
PubChem CID139291739
Molecular FormulaC42H61NO7
Molecular Weight691.95 g/mol
Exact Mass691.44
IUPAC Name2-[(1R,4R,7S,9S,10E,17R,19S,20R,29S,32R)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one
SMILESC=C1CCCC2=NC[C@H](C)[C@@H](C)C[C@@]23CCC(C2C=C(C)C(=O)O2)=C(C)C3/C=C(/C)[C@@H](O)C[C@@H]2CC[C@@]3(CC[C@@]4(O[C@@H](CC[C@@]4(C)O)C1)O3)O2
InChIInChI=1S/C42H61NO7/c1-25-9-8-10-37-40(23-28(4)29(5)24-43-37)15-13-33(36-21-27(3)38(45)47-36)30(6)34(40)20-26(2)35(44)22-32-12-16-41(48-32)17-18-42(50-41)39(7,46)14-11-31(19-25)49-42/h20-21,28-29,31-32,34-36,44,46H,1,8-19,22-24H2,2-7H3/b26-20-/t28-,29-,31-,32-,34?,35-,36?,39+,40+,41+,42+/m0/s1
InChIKeyTWYUDVVIPSUDIG-QUCHZRQXSA-N
XLogP7.83
TPSA106.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.95
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(1R,4R,7S,9S,10E,17R,19S,20R,29S,32R)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4R,7S,9S,10E,17R,19S,20R,29S,32R)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one?
The IUPAC name of 2-[(1R,4R,7S,9S,10E,17R,19S,20R,29S,32R)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one (CID 139291739) is 2-[(1R,4R,7S,9S,10E,17R,19S,20R,29S,32R)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one.
What is the SMILES notation for 2-[(1R,4R,7S,9S,10E,17R,19S,20R,29S,32R)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one?
The canonical SMILES for 2-[(1R,4R,7S,9S,10E,17R,19S,20R,29S,32R)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one is C=C1CCCC2=NC[C@H](C)[C@@H](C)C[C@@]23CCC(C2C=C(C)C(=O)O2)=C(C)C3/C=C(/C)[C@@H](O)C[C@@H]2CC[C@@]3(CC[C@@]4(O[C@@H](CC[C@@]4(C)O)C1)O3)O2.
What is the InChIKey of 2-[(1R,4R,7S,9S,10E,17R,19S,20R,29S,32R)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one?
The InChIKey is TWYUDVVIPSUDIG-QUCHZRQXSA-N. The full InChI is InChI=1S/C42H61NO7/c1-25-9-8-10-37-40(23-28(4)29(5)24-43-37)15-13-33(36-21-27(3)38(45)47-36)30(6)34(40)20-26(2)35(44)22-32-12-16-41(48-32)17-18-42(50-41)39(7,46)14-11-31(19-25)49-42/h20-21,28-29,31-32,34-36,44,46H,1,8-19,22-24H2,2-7H3/b26-20-/t28-,29-,31-,32-,34?,35-,36?,39+,40+,41+,42+/m0/s1.
What are the key properties of 2-[(1R,4R,7S,9S,10E,17R,19S,20R,29S,32R)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one?
2-[(1R,4R,7S,9S,10E,17R,19S,20R,29S,32R)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one has a molecular weight of 691.95 g/mol, XLogP of 7.83, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4R,7S,9S,10E,17R,19S,20R,29S,32R)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one is sourced from PubChem (CID 139291739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).