[2-[(8S,9R,10S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-9-thiocyanato-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C24H31NO6S — CID 22212778

IUPAC[2-[(8S,9R,10S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-9-thiocyanato-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(SC#N)C(O)C[C@@]21C
InChIInChI=1S/C24H31NO6S/c1-14(26)31-12-20(29)23(30)9-7-17-18-5-4-15-10-16(27)6-8-21(15,2)24(18,32-13-25)19(28)11-22(17,23)3/h10,17-19,28,30H,4-9,11-12H2,1-3H3/t17-,18-,19?,21-,22-,23-,24-/m0/s1
InChIKeyMIRIANPOCDFQHN-JIXOJECMSA-N
MW461.58 g/mol
LogP2.69
Rot. Bonds4

About [2-[(8S,9R,10S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-9-thiocyanato-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(8S,9R,10S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-9-thiocyanato-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 22212778) has the molecular formula C24H31NO6S and a molecular weight of 461.58 g/mol. Its IUPAC name is [2-[(8S,9R,10S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-9-thiocyanato-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(8S,9R,10S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-9-thiocyanato-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID22212778
Molecular FormulaC24H31NO6S
Molecular Weight461.58 g/mol
Exact Mass461.19
IUPAC Name[2-[(8S,9R,10S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-9-thiocyanato-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(SC#N)C(O)C[C@@]21C
InChIInChI=1S/C24H31NO6S/c1-14(26)31-12-20(29)23(30)9-7-17-18-5-4-15-10-16(27)6-8-21(15,2)24(18,32-13-25)19(28)11-22(17,23)3/h10,17-19,28,30H,4-9,11-12H2,1-3H3/t17-,18-,19?,21-,22-,23-,24-/m0/s1
InChIKeyMIRIANPOCDFQHN-JIXOJECMSA-N
XLogP2.69
TPSA124.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[(8S,9R,10S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-9-thiocyanato-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(9R,10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 6710659
[2-(9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 3786327
[2-[(14R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate
CID 117066083
[2-(9-fluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 15595706
[2-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 13013956
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67413983
(8S,9R,10S,11S,13S,14S,17R)-9,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57210719
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,11,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 172970555
[2-[(8S,9R,10R,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124896985
[2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
CID 87812417
(8S,9S,10S,11S,13S,14R,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 53315142
17-acetyl-9-fluoro-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 3899565

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-9-thiocyanato-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(8S,9R,10S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-9-thiocyanato-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 22212778) is [2-[(8S,9R,10S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-9-thiocyanato-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(8S,9R,10S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-9-thiocyanato-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(8S,9R,10S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-9-thiocyanato-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(SC#N)C(O)C[C@@]21C.
What is the InChIKey of [2-[(8S,9R,10S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-9-thiocyanato-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is MIRIANPOCDFQHN-JIXOJECMSA-N. The full InChI is InChI=1S/C24H31NO6S/c1-14(26)31-12-20(29)23(30)9-7-17-18-5-4-15-10-16(27)6-8-21(15,2)24(18,32-13-25)19(28)11-22(17,23)3/h10,17-19,28,30H,4-9,11-12H2,1-3H3/t17-,18-,19?,21-,22-,23-,24-/m0/s1.
What are the key properties of [2-[(8S,9R,10S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-9-thiocyanato-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(8S,9R,10S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-9-thiocyanato-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 461.58 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9R,10S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-9-thiocyanato-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 22212778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).