CID 99565693

C26H34O7 — CID 99565693

IUPAC—
SMILESCC1=C[C@@H]2[C@H]([C@H](O)C[C@@]3(C)[C@H]2C[C@@H](C)[C@@]32OCO[C@]23COCO3)[C@@]2(C)C/C(=C/O)C(=O)C=C12
InChIInChI=1S/C26H34O7/c1-14-5-17-19-6-15(2)26(25(32-13-33-26)11-30-12-31-25)24(19,4)9-21(29)22(17)23(3)8-16(10-27)20(28)7-18(14)23/h5,7,10,15,17,19,21-22,27,29H,6,8-9,11-13H2,1-4H3/b16-10-/t15-,17+,19+,21-,22-,23+,24+,25-,26-/m1/s1
InChIKeyWKLPTHVGGWUGJV-YWAYHHJBSA-N
MW458.55 g/mol
LogP3.40
Rot. Bonds

About CID 99565693

CID 99565693 (PubChem CID 99565693) has the molecular formula C26H34O7 and a molecular weight of 458.55 g/mol.

Molecular Properties

Compound NameCID 99565693
PubChem CID99565693
Molecular FormulaC26H34O7
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Name—
SMILESCC1=C[C@@H]2[C@H]([C@H](O)C[C@@]3(C)[C@H]2C[C@@H](C)[C@@]32OCO[C@]23COCO3)[C@@]2(C)C/C(=C/O)C(=O)C=C12
InChIInChI=1S/C26H34O7/c1-14-5-17-19-6-15(2)26(25(32-13-33-26)11-30-12-31-25)24(19,4)9-21(29)22(17)23(3)8-16(10-27)20(28)7-18(14)23/h5,7,10,15,17,19,21-22,27,29H,6,8-9,11-13H2,1-4H3/b16-10-/t15-,17+,19+,21-,22-,23+,24+,25-,26-/m1/s1
InChIKeyWKLPTHVGGWUGJV-YWAYHHJBSA-N
XLogP3.40
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 99565693 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z,8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-2-(hydroxymethylidene)-6,10,13-trimethyl-3-oxo-1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 59526574
CID 131668048
CID 131668048
CID 91309261
CID 91309261
CID 59810078
CID 59810078
CID 91156427
CID 91156427
CID 91001940
CID 91001940
(2Z,8S,10R,11S,13S,16R,17R)-11,17-dihydroxy-2-(hydroxymethylidene)-10,13,16-trimethyl-3-oxo-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70844786
CID 137469230
CID 137469230
CID 59809883
CID 59809883
CID 163786297
CID 163786297
CID 91523403
CID 91523403
SCHEMBL2077084
CID 59810282

Frequently Asked Questions

What is the IUPAC name of CID 99565693?
The IUPAC name of CID 99565693 (CID 99565693) is not available.
What is the SMILES notation for CID 99565693?
The canonical SMILES for CID 99565693 is CC1=C[C@@H]2[C@H]([C@H](O)C[C@@]3(C)[C@H]2C[C@@H](C)[C@@]32OCO[C@]23COCO3)[C@@]2(C)C/C(=C/O)C(=O)C=C12.
What is the InChIKey of CID 99565693?
The InChIKey is WKLPTHVGGWUGJV-YWAYHHJBSA-N. The full InChI is InChI=1S/C26H34O7/c1-14-5-17-19-6-15(2)26(25(32-13-33-26)11-30-12-31-25)24(19,4)9-21(29)22(17)23(3)8-16(10-27)20(28)7-18(14)23/h5,7,10,15,17,19,21-22,27,29H,6,8-9,11-13H2,1-4H3/b16-10-/t15-,17+,19+,21-,22-,23+,24+,25-,26-/m1/s1.
What are the key properties of CID 99565693?
CID 99565693 has a molecular weight of 458.55 g/mol, XLogP of 3.40, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 99565693 is sourced from PubChem (CID 99565693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).