CID 162972031

C40H55NO3 — CID 162972031

IUPAC—
SMILESC[C@@]12CCC[C@@]34CC[C@@H](CO)[C@@](N)([C@@H]31)[C@H]1C#CC3(CCCCC3)c3cc(O)ccc3C[C@H]3C[C@H](CC5(CCCC5)C3)[C@@]1(C4)O2
InChIInChI=1S/C40H55NO3/c1-35-12-7-17-38-18-10-29(25-42)40(41,34(35)38)33-11-19-37(15-3-2-4-16-37)32-22-31(43)9-8-28(32)20-27-21-30(39(33,26-38)44-35)24-36(23-27)13-5-6-14-36/h8-9,22,27,29-30,33-34,42-43H,2-7,10,12-18,20-21,23-26,41H2,1H3/t27-,29-,30+,33-,34+,35+,38-,39+,40-/m0/s1
InChIKeyAOSLNJQHZAQLAJ-SIGNKAQXSA-N
MW597.88 g/mol
LogP7.56
Rot. Bonds1

About CID 162972031

CID 162972031 (PubChem CID 162972031) has the molecular formula C40H55NO3 and a molecular weight of 597.88 g/mol.

Molecular Properties

Compound NameCID 162972031
PubChem CID162972031
Molecular FormulaC40H55NO3
Molecular Weight597.88 g/mol
Exact Mass597.42
IUPAC Name—
SMILESC[C@@]12CCC[C@@]34CC[C@@H](CO)[C@@](N)([C@@H]31)[C@H]1C#CC3(CCCCC3)c3cc(O)ccc3C[C@H]3C[C@H](CC5(CCCC5)C3)[C@@]1(C4)O2
InChIInChI=1S/C40H55NO3/c1-35-12-7-17-38-18-10-29(25-42)40(41,34(35)38)33-11-19-37(15-3-2-4-16-37)32-22-31(43)9-8-28(32)20-27-21-30(39(33,26-38)44-35)24-36(23-27)13-5-6-14-36/h8-9,22,27,29-30,33-34,42-43H,2-7,10,12-18,20-21,23-26,41H2,1H3/t27-,29-,30+,33-,34+,35+,38-,39+,40-/m0/s1
InChIKeyAOSLNJQHZAQLAJ-SIGNKAQXSA-N
XLogP7.56
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.88
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162972031?
The IUPAC name of CID 162972031 (CID 162972031) is not available.
What is the SMILES notation for CID 162972031?
The canonical SMILES for CID 162972031 is C[C@@]12CCC[C@@]34CC[C@@H](CO)[C@@](N)([C@@H]31)[C@H]1C#CC3(CCCCC3)c3cc(O)ccc3C[C@H]3C[C@H](CC5(CCCC5)C3)[C@@]1(C4)O2.
What is the InChIKey of CID 162972031?
The InChIKey is AOSLNJQHZAQLAJ-SIGNKAQXSA-N. The full InChI is InChI=1S/C40H55NO3/c1-35-12-7-17-38-18-10-29(25-42)40(41,34(35)38)33-11-19-37(15-3-2-4-16-37)32-22-31(43)9-8-28(32)20-27-21-30(39(33,26-38)44-35)24-36(23-27)13-5-6-14-36/h8-9,22,27,29-30,33-34,42-43H,2-7,10,12-18,20-21,23-26,41H2,1H3/t27-,29-,30+,33-,34+,35+,38-,39+,40-/m0/s1.
What are the key properties of CID 162972031?
CID 162972031 has a molecular weight of 597.88 g/mol, XLogP of 7.56, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162972031 is sourced from PubChem (CID 162972031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).