SETOSUSIN

C29H38O8 — CID 118856066

IUPAC—
SMILESCC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@H]2CC[C@@]3(C)[C@@H](CC=C(C)[C@]34C[C@]3(OC(C)=C(C)C3=O)C(=O)O4)[C@@]21C
InChIInChI=1S/C29H38O8/c1-15-9-10-20-26(7,29(15)14-28(24(33)37-29)23(32)16(2)17(3)35-28)12-11-19-25(5,6)36-22(31)13-21(27(19,20)8)34-18(4)30/h9,19-21H,10-14H2,1-8H3/t19-,20-,21-,26+,27-,28-,29-/m1/s1
InChIKeySAYCZGIAVNNJNU-AKNVYCFDSA-N
MW514.62 g/mol
LogP4.35
Rot. Bonds1

About SETOSUSIN

SETOSUSIN (PubChem CID 118856066) has the molecular formula C29H38O8 and a molecular weight of 514.62 g/mol.

Molecular Properties

Compound NameSETOSUSIN
PubChem CID118856066
Molecular FormulaC29H38O8
Molecular Weight514.62 g/mol
Exact Mass514.26
IUPAC Name—
SMILESCC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@H]2CC[C@@]3(C)[C@@H](CC=C(C)[C@]34C[C@]3(OC(C)=C(C)C3=O)C(=O)O4)[C@@]21C
InChIInChI=1S/C29H38O8/c1-15-9-10-20-26(7,29(15)14-28(24(33)37-29)23(32)16(2)17(3)35-28)12-11-19-25(5,6)36-22(31)13-21(27(19,20)8)34-18(4)30/h9,19-21H,10-14H2,1-8H3/t19-,20-,21-,26+,27-,28-,29-/m1/s1
InChIKeySAYCZGIAVNNJNU-AKNVYCFDSA-N
XLogP4.35
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of SETOSUSIN?
The IUPAC name of SETOSUSIN (CID 118856066) is not available.
What is the SMILES notation for SETOSUSIN?
The canonical SMILES for SETOSUSIN is CC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@H]2CC[C@@]3(C)[C@@H](CC=C(C)[C@]34C[C@]3(OC(C)=C(C)C3=O)C(=O)O4)[C@@]21C.
What is the InChIKey of SETOSUSIN?
The InChIKey is SAYCZGIAVNNJNU-AKNVYCFDSA-N. The full InChI is InChI=1S/C29H38O8/c1-15-9-10-20-26(7,29(15)14-28(24(33)37-29)23(32)16(2)17(3)35-28)12-11-19-25(5,6)36-22(31)13-21(27(19,20)8)34-18(4)30/h9,19-21H,10-14H2,1-8H3/t19-,20-,21-,26+,27-,28-,29-/m1/s1.
What are the key properties of SETOSUSIN?
SETOSUSIN has a molecular weight of 514.62 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for SETOSUSIN is sourced from PubChem (CID 118856066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).