CID 57112013

C18H27BO — CID 57112013

IUPAC—
SMILES[B]C1C(C=O)CC[C@H]2C1CC[C@H]1[C@@H]3CCC[C@H]3CC[C@@H]12
InChIInChI=1S/C18H27BO/c19-18-12(10-20)5-7-16-15-6-4-11-2-1-3-13(11)14(15)8-9-17(16)18/h10-18H,1-9H2/t11-,12?,13+,14-,15-,16+,17?,18?/m0/s1
InChIKeyUUPVNVAIUMYSEU-SVHRMLOLSA-N
MW270.22 g/mol
LogP4.02
Rot. Bonds1

About CID 57112013

CID 57112013 (PubChem CID 57112013) has the molecular formula C18H27BO and a molecular weight of 270.22 g/mol.

Molecular Properties

Compound NameCID 57112013
PubChem CID57112013
Molecular FormulaC18H27BO
Molecular Weight270.22 g/mol
Exact Mass270.22
IUPAC Name—
SMILES[B]C1C(C=O)CC[C@H]2C1CC[C@H]1[C@@H]3CCC[C@H]3CC[C@@H]12
InChIInChI=1S/C18H27BO/c19-18-12(10-20)5-7-16-15-6-4-11-2-1-3-13(11)14(15)8-9-17(16)18/h10-18H,1-9H2/t11-,12?,13+,14-,15-,16+,17?,18?/m0/s1
InChIKeyUUPVNVAIUMYSEU-SVHRMLOLSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 57112013 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

(8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 145133460
(3R,8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde
CID 91117420
1-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde
CID 57184161
1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrobenzo[8]annulene-5-carbaldehyde
CID 89125684
(3aR,3bS,9aS,9bS,11aS)-1,2,3,3a,3b,4,5,5a,6,7,9,9a,9b,10,11,11a-hexadecahydroindeno[4,5-h]isochromene-7-carbaldehyde
CID 91534359
(5S,9R,14R)-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-one
CID 118900391
3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 20683773
(2-cyclopropylcyclobutyl)cyclopentane
CID 54374966
trans-(1S,2R)-2-cyclohexylcyclopropane-1-carbaldehyde
CID 11423697
ethane;3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 143732334
tricyclo[4.4.0.02,8]decane
CID 585864
1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-1-ol
CID 141104109

Frequently Asked Questions

What is the IUPAC name of CID 57112013?
The IUPAC name of CID 57112013 (CID 57112013) is not available.
What is the SMILES notation for CID 57112013?
The canonical SMILES for CID 57112013 is [B]C1C(C=O)CC[C@H]2C1CC[C@H]1[C@@H]3CCC[C@H]3CC[C@@H]12.
What is the InChIKey of CID 57112013?
The InChIKey is UUPVNVAIUMYSEU-SVHRMLOLSA-N. The full InChI is InChI=1S/C18H27BO/c19-18-12(10-20)5-7-16-15-6-4-11-2-1-3-13(11)14(15)8-9-17(16)18/h10-18H,1-9H2/t11-,12?,13+,14-,15-,16+,17?,18?/m0/s1.
What are the key properties of CID 57112013?
CID 57112013 has a molecular weight of 270.22 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57112013 is sourced from PubChem (CID 57112013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).