[[(S)-chloro-[(10R,13S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]-dimethylsilyl] cyanate

C24H32ClNO3Si — CID 67894773

IUPAC[[(S)-chloro-[(10R,13S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]-dimethylsilyl] cyanate
SMILESCC1=CC2C(=CC[C@@]3(C)C2CC[C@]3(O)[C@H](Cl)[Si](C)(C)OC#N)[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C24H32ClNO3Si/c1-15-12-17-18(22(2)9-6-16(27)13-20(15)22)7-10-23(3)19(17)8-11-24(23,28)21(25)30(4,5)29-14-26/h7,12-13,17,19,21,28H,6,8-11H2,1-5H3/t17?,19?,21-,22-,23+,24+/m1/s1
InChIKeyFCHNROHUOWWUEM-GYDIAKEBSA-N
MW446.06 g/mol
LogP5.18
Rot. Bonds3

About [[(S)-chloro-[(10R,13S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]-dimethylsilyl] cyanate

[[(S)-chloro-[(10R,13S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]-dimethylsilyl] cyanate (PubChem CID 67894773) has the molecular formula C24H32ClNO3Si and a molecular weight of 446.06 g/mol. Its IUPAC name is [[(S)-chloro-[(10R,13S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]-dimethylsilyl] cyanate.

Molecular Properties

Compound Name[[(S)-chloro-[(10R,13S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]-dimethylsilyl] cyanate
PubChem CID67894773
Molecular FormulaC24H32ClNO3Si
Molecular Weight446.06 g/mol
Exact Mass445.18
IUPAC Name[[(S)-chloro-[(10R,13S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]-dimethylsilyl] cyanate
SMILESCC1=CC2C(=CC[C@@]3(C)C2CC[C@]3(O)[C@H](Cl)[Si](C)(C)OC#N)[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C24H32ClNO3Si/c1-15-12-17-18(22(2)9-6-16(27)13-20(15)22)7-10-23(3)19(17)8-11-24(23,28)21(25)30(4,5)29-14-26/h7,12-13,17,19,21,28H,6,8-11H2,1-5H3/t17?,19?,21-,22-,23+,24+/m1/s1
InChIKeyFCHNROHUOWWUEM-GYDIAKEBSA-N
XLogP5.18
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.06
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [[(S)-chloro-[(10R,13S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]-dimethylsilyl] cyanate with MolForge

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Related Compounds

(13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-3-one
CID 143236807
2-[[(8S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]propanedioic acid
CID 141078425
(8R,9S,10R,13S,14S)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 90965160
(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
(7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile
CID 23257018
methyl 3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 70480866
[(8S,9R,10R,13S,14R,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11872394
6,10,13-trimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 12769530
[(8S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate
CID 70608098
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;2-chloro-N-(2-chloroethyl)-N-methylethanamine;hydrochloride
CID 174813955
(8S,9R,10R,13S,14S)-10,13-dimethyl-6,7-dimethylidene-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 87569308
(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124898787

Frequently Asked Questions

What is the IUPAC name of [[(S)-chloro-[(10R,13S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]-dimethylsilyl] cyanate?
The IUPAC name of [[(S)-chloro-[(10R,13S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]-dimethylsilyl] cyanate (CID 67894773) is [[(S)-chloro-[(10R,13S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]-dimethylsilyl] cyanate.
What is the SMILES notation for [[(S)-chloro-[(10R,13S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]-dimethylsilyl] cyanate?
The canonical SMILES for [[(S)-chloro-[(10R,13S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]-dimethylsilyl] cyanate is CC1=CC2C(=CC[C@@]3(C)C2CC[C@]3(O)[C@H](Cl)[Si](C)(C)OC#N)[C@@]2(C)CCC(=O)C=C12.
What is the InChIKey of [[(S)-chloro-[(10R,13S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]-dimethylsilyl] cyanate?
The InChIKey is FCHNROHUOWWUEM-GYDIAKEBSA-N. The full InChI is InChI=1S/C24H32ClNO3Si/c1-15-12-17-18(22(2)9-6-16(27)13-20(15)22)7-10-23(3)19(17)8-11-24(23,28)21(25)30(4,5)29-14-26/h7,12-13,17,19,21,28H,6,8-11H2,1-5H3/t17?,19?,21-,22-,23+,24+/m1/s1.
What are the key properties of [[(S)-chloro-[(10R,13S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]-dimethylsilyl] cyanate?
[[(S)-chloro-[(10R,13S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]-dimethylsilyl] cyanate has a molecular weight of 446.06 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(S)-chloro-[(10R,13S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]-dimethylsilyl] cyanate is sourced from PubChem (CID 67894773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).