CID 18602036

C33H59N3O6 — CID 18602036

IUPAC—
SMILESCC1(C)CC2(CC(C)(C)N1)OC[C@@H]1OC3(CC(C)(C)NC(C)(C)C3)O[C@H]([C@H]3COC4(CC(C)(C)NC(C)(C)C4)O3)[C@@H]1O2
InChIInChI=1S/C33H59N3O6/c1-25(2)15-31(16-26(3,4)34-25)37-13-21(39-31)24-23-22(40-33(42-24)19-29(9,10)36-30(11,12)20-33)14-38-32(41-23)17-27(5,6)35-28(7,8)18-32/h21-24,34-36H,13-20H2,1-12H3/t21-,22+,23-,24-/m1/s1
InChIKeyYESKVWVUVWSJKS-UEQSERJNSA-N
MW593.85 g/mol
LogP4.51
Rot. Bonds1

About CID 18602036

CID 18602036 (PubChem CID 18602036) has the molecular formula C33H59N3O6 and a molecular weight of 593.85 g/mol.

Molecular Properties

Compound NameCID 18602036
PubChem CID18602036
Molecular FormulaC33H59N3O6
Molecular Weight593.85 g/mol
Exact Mass593.44
IUPAC Name—
SMILESCC1(C)CC2(CC(C)(C)N1)OC[C@@H]1OC3(CC(C)(C)NC(C)(C)C3)O[C@H]([C@H]3COC4(CC(C)(C)NC(C)(C)C4)O3)[C@@H]1O2
InChIInChI=1S/C33H59N3O6/c1-25(2)15-31(16-26(3,4)34-25)37-13-21(39-31)24-23-22(40-33(42-24)19-29(9,10)36-30(11,12)20-33)14-38-32(41-23)17-27(5,6)35-28(7,8)18-32/h21-24,34-36H,13-20H2,1-12H3/t21-,22+,23-,24-/m1/s1
InChIKeyYESKVWVUVWSJKS-UEQSERJNSA-N
XLogP4.51
TPSA91.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.85
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of CID 18602036?
The IUPAC name of CID 18602036 (CID 18602036) is not available.
What is the SMILES notation for CID 18602036?
The canonical SMILES for CID 18602036 is CC1(C)CC2(CC(C)(C)N1)OC[C@@H]1OC3(CC(C)(C)NC(C)(C)C3)O[C@H]([C@H]3COC4(CC(C)(C)NC(C)(C)C4)O3)[C@@H]1O2.
What is the InChIKey of CID 18602036?
The InChIKey is YESKVWVUVWSJKS-UEQSERJNSA-N. The full InChI is InChI=1S/C33H59N3O6/c1-25(2)15-31(16-26(3,4)34-25)37-13-21(39-31)24-23-22(40-33(42-24)19-29(9,10)36-30(11,12)20-33)14-38-32(41-23)17-27(5,6)35-28(7,8)18-32/h21-24,34-36H,13-20H2,1-12H3/t21-,22+,23-,24-/m1/s1.
What are the key properties of CID 18602036?
CID 18602036 has a molecular weight of 593.85 g/mol, XLogP of 4.51, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18602036 is sourced from PubChem (CID 18602036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).