CID 154531977

C22H28IO2- — CID 154531977

IUPAC—
SMILESCC12CCC(=O)C=C1CCC1=C2CCC23[I-]C(O)CCC2(C)CC=C13
InChIInChI=1S/C22H28IO2/c1-20-9-6-18-16-4-3-14-13-15(24)5-11-21(14,2)17(16)7-12-22(18,20)23-19(25)8-10-20/h6,13,19,25H,3-5,7-12H2,1-2H3/q-1
InChIKeyHDEYJYRIKZFEGW-UHFFFAOYSA-N
MW451.37 g/mol
LogP1.44
Rot. Bonds

About CID 154531977

CID 154531977 (PubChem CID 154531977) has the molecular formula C22H28IO2- and a molecular weight of 451.37 g/mol.

Molecular Properties

Compound NameCID 154531977
PubChem CID154531977
Molecular FormulaC22H28IO2-
Molecular Weight451.37 g/mol
Exact Mass451.11
IUPAC Name—
SMILESCC12CCC(=O)C=C1CCC1=C2CCC23[I-]C(O)CCC2(C)CC=C13
InChIInChI=1S/C22H28IO2/c1-20-9-6-18-16-4-3-14-13-15(24)5-11-21(14,2)17(16)7-12-22(18,20)23-19(25)8-10-20/h6,13,19,25H,3-5,7-12H2,1-2H3/q-1
InChIKeyHDEYJYRIKZFEGW-UHFFFAOYSA-N
XLogP1.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 70145554
(5R,9R,20R)-N,N,5,13-tetramethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxamide
CID 59047551
(5R,9R)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-1(12),2,17-triene-8,16-dione
CID 59086354
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(8S,10S,13S,14S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 10990545
[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-aminoacetate
CID 77430504
[2-oxo-2-[(10S,13S,16S,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate
CID 68642515
(4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one
CID 11900315
(14S,17R)-17-hydroxy-17-(1-hydroxyethenyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026681
(8S,10S,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125034741

Frequently Asked Questions

What is the IUPAC name of CID 154531977?
The IUPAC name of CID 154531977 (CID 154531977) is not available.
What is the SMILES notation for CID 154531977?
The canonical SMILES for CID 154531977 is CC12CCC(=O)C=C1CCC1=C2CCC23[I-]C(O)CCC2(C)CC=C13.
What is the InChIKey of CID 154531977?
The InChIKey is HDEYJYRIKZFEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28IO2/c1-20-9-6-18-16-4-3-14-13-15(24)5-11-21(14,2)17(16)7-12-22(18,20)23-19(25)8-10-20/h6,13,19,25H,3-5,7-12H2,1-2H3/q-1.
What are the key properties of CID 154531977?
CID 154531977 has a molecular weight of 451.37 g/mol, XLogP of 1.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154531977 is sourced from PubChem (CID 154531977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).