CID 118719540

C30H44O4 — CID 118719540

IUPAC—
SMILESC[C@@H]1C[C@]2(C[C@@H](C)[C@@]3(CC[C@@]4(C)C5=CC[C@H]6C(C)(C)C(=O)CC[C@]6(C)[C@@H]5CC[C@@]43C)O2)OC1=O
InChIInChI=1S/C30H44O4/c1-18-16-29(33-24(18)32)17-19(2)30(34-29)15-14-27(6)21-8-9-22-25(3,4)23(31)11-12-26(22,5)20(21)10-13-28(27,30)7/h8,18-20,22H,9-17H2,1-7H3/t18-,19-,20-,22+,26-,27+,28+,29+,30-/m1/s1
InChIKeyNIUCEBZXUKPYSV-ZZTOGIBMSA-N
MW468.68 g/mol
LogP6.62
Rot. Bonds

About CID 118719540

CID 118719540 (PubChem CID 118719540) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol.

Molecular Properties

Compound NameCID 118719540
PubChem CID118719540
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name—
SMILESC[C@@H]1C[C@]2(C[C@@H](C)[C@@]3(CC[C@@]4(C)C5=CC[C@H]6C(C)(C)C(=O)CC[C@]6(C)[C@@H]5CC[C@@]43C)O2)OC1=O
InChIInChI=1S/C30H44O4/c1-18-16-29(33-24(18)32)17-19(2)30(34-29)15-14-27(6)21-8-9-22-25(3,4)23(31)11-12-26(22,5)20(21)10-13-28(27,30)7/h8,18-20,22H,9-17H2,1-7H3/t18-,19-,20-,22+,26-,27+,28+,29+,30-/m1/s1
InChIKeyNIUCEBZXUKPYSV-ZZTOGIBMSA-N
XLogP6.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 118719540?
The IUPAC name of CID 118719540 (CID 118719540) is not available.
What is the SMILES notation for CID 118719540?
The canonical SMILES for CID 118719540 is C[C@@H]1C[C@]2(C[C@@H](C)[C@@]3(CC[C@@]4(C)C5=CC[C@H]6C(C)(C)C(=O)CC[C@]6(C)[C@@H]5CC[C@@]43C)O2)OC1=O.
What is the InChIKey of CID 118719540?
The InChIKey is NIUCEBZXUKPYSV-ZZTOGIBMSA-N. The full InChI is InChI=1S/C30H44O4/c1-18-16-29(33-24(18)32)17-19(2)30(34-29)15-14-27(6)21-8-9-22-25(3,4)23(31)11-12-26(22,5)20(21)10-13-28(27,30)7/h8,18-20,22H,9-17H2,1-7H3/t18-,19-,20-,22+,26-,27+,28+,29+,30-/m1/s1.
What are the key properties of CID 118719540?
CID 118719540 has a molecular weight of 468.68 g/mol, XLogP of 6.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118719540 is sourced from PubChem (CID 118719540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).