CID 174103718

C33H38BOS — CID 174103718

IUPAC—
SMILESCC1C2C3C4C(C5C6C7C8C9C%10C%11C%12C%13C%14C%15C%16[B]C%16C%15C%14C%13C%12C%11C%10C9C8C7C6C54CO)C3S12C
InChIInChI=1S/C33H38BOS/c1-4-31-25-28-24(32(25)36(4,31)2)27-23-19-15-11-7-5-6(8(7)12(11)16(15)20(19)26(23)33(27,28)3-35)10-9(5)13-14(10)18-17(13)21-22(18)30-29(21)34-30/h4-32,35H,3H2,1-2H3
InChIKeyZOVPXELRZMKIDF-UHFFFAOYSA-N
MW493.55 g/mol
LogP3.81
Rot. Bonds1

About CID 174103718

CID 174103718 (PubChem CID 174103718) has the molecular formula C33H38BOS and a molecular weight of 493.55 g/mol.

Molecular Properties

Compound NameCID 174103718
PubChem CID174103718
Molecular FormulaC33H38BOS
Molecular Weight493.55 g/mol
Exact Mass493.27
IUPAC Name—
SMILESCC1C2C3C4C(C5C6C7C8C9C%10C%11C%12C%13C%14C%15C%16[B]C%16C%15C%14C%13C%12C%11C%10C9C8C7C6C54CO)C3S12C
InChIInChI=1S/C33H38BOS/c1-4-31-25-28-24(32(25)36(4,31)2)27-23-19-15-11-7-5-6(8(7)12(11)16(15)20(19)26(23)33(27,28)3-35)10-9(5)13-14(10)18-17(13)21-22(18)30-29(21)34-30/h4-32,35H,3H2,1-2H3
InChIKeyZOVPXELRZMKIDF-UHFFFAOYSA-N
XLogP3.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze CID 174103718 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

[(3S,4R,5R,7S,8S,9S,10R,12R,13R,14S,18R,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanol
CID 125033348
[10-(hydroxymethyl)-2-heptacyclo[6.4.0.02,4.03,7.05,12.06,10.09,11]dodecanyl]methanol
CID 100946575
1-[(cuban-1-ylmethoxydisulfanyl)oxymethyl]cubane
CID 12963803
[(1S,2S,4R,5R,7R,8R,9R)-10,10-difluoro-2-pentacyclo[5.3.0.02,5.03,9.04,8]decanyl]methanol
CID 18389832
cubane-1-carboxylic acid;hydrochloride
CID 70462969
tert-butyl 4-(hydroxymethyl)cubane-1-carboxylate
CID 164928886
N-chloro-1-cuban-1-ylmethanamine
CID 167118567
(1R,2R,3R,4R,5S,6R,7S,8S,9S,10S)-6,10-dimethylpentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-diol
CID 124807375
[2-methyl-1-(methylamino)cyclobutyl]methanol
CID 130555221
[(1R,3R)-2,2,3-trimethylcyclopropyl]methanol
CID 14202706
[3-(hydroxymethyl)-2-methyloxolan-3-yl]methanol
CID 130490555
[(1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-5-(hydroxymethyl)-5-hexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecanyl]methanol
CID 124791229

Frequently Asked Questions

What is the IUPAC name of CID 174103718?
The IUPAC name of CID 174103718 (CID 174103718) is not available.
What is the SMILES notation for CID 174103718?
The canonical SMILES for CID 174103718 is CC1C2C3C4C(C5C6C7C8C9C%10C%11C%12C%13C%14C%15C%16[B]C%16C%15C%14C%13C%12C%11C%10C9C8C7C6C54CO)C3S12C.
What is the InChIKey of CID 174103718?
The InChIKey is ZOVPXELRZMKIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38BOS/c1-4-31-25-28-24(32(25)36(4,31)2)27-23-19-15-11-7-5-6(8(7)12(11)16(15)20(19)26(23)33(27,28)3-35)10-9(5)13-14(10)18-17(13)21-22(18)30-29(21)34-30/h4-32,35H,3H2,1-2H3.
What are the key properties of CID 174103718?
CID 174103718 has a molecular weight of 493.55 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174103718 is sourced from PubChem (CID 174103718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).