CID 98519509

C30H40O4 — CID 98519509

IUPAC—
SMILESCC1=C(C)[C@@]2(C)[C@@H]3[C@H]4[C@@H](C=C[C@H]5[C@@H]4[C@@]4(C)C(C)=C(C)[C@@]5(C)C45OCCO5)[C@H]3[C@@]1(C)C21OCCO1
InChIInChI=1S/C30H40O4/c1-15-16(2)27(7)23-20(25(15,5)29(27)31-11-12-32-29)10-9-19-21(23)24-22(19)26(6)17(3)18(4)28(24,8)30(26)33-13-14-34-30/h9-10,19-24H,11-14H2,1-8H3/t19-,20+,21+,22-,23+,24-,25-,26+,27-,28+/m1/s1
InChIKeyBATGPNRYMPOQHG-ZNSJPYMDSA-N
MW464.65 g/mol
LogP5.51
Rot. Bonds

About CID 98519509

CID 98519509 (PubChem CID 98519509) has the molecular formula C30H40O4 and a molecular weight of 464.65 g/mol.

Molecular Properties

Compound NameCID 98519509
PubChem CID98519509
Molecular FormulaC30H40O4
Molecular Weight464.65 g/mol
Exact Mass464.29
IUPAC Name—
SMILESCC1=C(C)[C@@]2(C)[C@@H]3[C@H]4[C@@H](C=C[C@H]5[C@@H]4[C@@]4(C)C(C)=C(C)[C@@]5(C)C45OCCO5)[C@H]3[C@@]1(C)C21OCCO1
InChIInChI=1S/C30H40O4/c1-15-16(2)27(7)23-20(25(15,5)29(27)31-11-12-32-29)10-9-19-21(23)24-22(19)26(6)17(3)18(4)28(24,8)30(26)33-13-14-34-30/h9-10,19-24H,11-14H2,1-8H3/t19-,20+,21+,22-,23+,24-,25-,26+,27-,28+/m1/s1
InChIKeyBATGPNRYMPOQHG-ZNSJPYMDSA-N
XLogP5.51
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 55.51
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 98519509?
The IUPAC name of CID 98519509 (CID 98519509) is not available.
What is the SMILES notation for CID 98519509?
The canonical SMILES for CID 98519509 is CC1=C(C)[C@@]2(C)[C@@H]3[C@H]4[C@@H](C=C[C@H]5[C@@H]4[C@@]4(C)C(C)=C(C)[C@@]5(C)C45OCCO5)[C@H]3[C@@]1(C)C21OCCO1.
What is the InChIKey of CID 98519509?
The InChIKey is BATGPNRYMPOQHG-ZNSJPYMDSA-N. The full InChI is InChI=1S/C30H40O4/c1-15-16(2)27(7)23-20(25(15,5)29(27)31-11-12-32-29)10-9-19-21(23)24-22(19)26(6)17(3)18(4)28(24,8)30(26)33-13-14-34-30/h9-10,19-24H,11-14H2,1-8H3/t19-,20+,21+,22-,23+,24-,25-,26+,27-,28+/m1/s1.
What are the key properties of CID 98519509?
CID 98519509 has a molecular weight of 464.65 g/mol, XLogP of 5.51, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98519509 is sourced from PubChem (CID 98519509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).