O-propan-2-yl [2-[(8R,9S,10R,11S,13S,14R,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]sulfanylmethanethioate

C25H36O5S2 — CID 51449185

IUPACO-propan-2-yl [2-[(8R,9S,10R,11S,13S,14R,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]sulfanylmethanethioate
SMILESCC(C)OC(=S)SCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C25H36O5S2/c1-14(2)30-22(31)32-13-20(28)25(29)10-8-18-17-6-5-15-11-16(26)7-9-23(15,3)21(17)19(27)12-24(18,25)4/h11,14,17-19,21,27,29H,5-10,12-13H2,1-4H3/t17-,18-,19+,21-,23+,24+,25+/m1/s1
InChIKeyYRFRIBDYZIIIDT-SUUHJWNJSA-N
MW480.69 g/mol
LogP4.23
Rot. Bonds4

About O-propan-2-yl [2-[(8R,9S,10R,11S,13S,14R,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]sulfanylmethanethioate

O-propan-2-yl [2-[(8R,9S,10R,11S,13S,14R,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]sulfanylmethanethioate (PubChem CID 51449185) has the molecular formula C25H36O5S2 and a molecular weight of 480.69 g/mol. Its IUPAC name is O-propan-2-yl [2-[(8R,9S,10R,11S,13S,14R,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]sulfanylmethanethioate.

Molecular Properties

Compound NameO-propan-2-yl [2-[(8R,9S,10R,11S,13S,14R,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]sulfanylmethanethioate
PubChem CID51449185
Molecular FormulaC25H36O5S2
Molecular Weight480.69 g/mol
Exact Mass480.20
IUPAC NameO-propan-2-yl [2-[(8R,9S,10R,11S,13S,14R,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]sulfanylmethanethioate
SMILESCC(C)OC(=S)SCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C25H36O5S2/c1-14(2)30-22(31)32-13-20(28)25(29)10-8-18-17-6-5-15-11-16(26)7-9-23(15,3)21(17)19(27)12-24(18,25)4/h11,14,17-19,21,27,29H,5-10,12-13H2,1-4H3/t17-,18-,19+,21-,23+,24+,25+/m1/s1
InChIKeyYRFRIBDYZIIIDT-SUUHJWNJSA-N
XLogP4.23
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.69
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze O-propan-2-yl [2-[(8R,9S,10R,11S,13S,14R,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]sulfanylmethanethioate with MolForge

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Related Compounds

17-(2-ethylsulfanylcarbothioylsulfanylacetyl)-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 3470905
[2-[(8R,9R,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] N,N-diethylcarbamodithioate
CID 25423367
(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-methylsulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10408231
(8S,9S,10R,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 46856319
[2-[(8S,9S,10R,11R,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] morpholine-4-carbodithioate
CID 25426136
(10R,11R,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 56635598
(8S,9S,10R,11S,13S,14R,17R)-11,17-dihydroxy-17-[2-(2-hydroxyethylsulfanyl)acetyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11874453
11,17-dihydroxy-17-[2-(2-hydroxyethylsulfanyl)acetyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 3698530
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;λ2-plumbane
CID 173344582
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;hydrochloride
CID 66696733
[2-[(10R,11S,13S,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] 2-aminoacetate
CID 3075804
[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

Frequently Asked Questions

What is the IUPAC name of O-propan-2-yl [2-[(8R,9S,10R,11S,13S,14R,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]sulfanylmethanethioate?
The IUPAC name of O-propan-2-yl [2-[(8R,9S,10R,11S,13S,14R,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]sulfanylmethanethioate (CID 51449185) is O-propan-2-yl [2-[(8R,9S,10R,11S,13S,14R,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]sulfanylmethanethioate.
What is the SMILES notation for O-propan-2-yl [2-[(8R,9S,10R,11S,13S,14R,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]sulfanylmethanethioate?
The canonical SMILES for O-propan-2-yl [2-[(8R,9S,10R,11S,13S,14R,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]sulfanylmethanethioate is CC(C)OC(=S)SCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.
What is the InChIKey of O-propan-2-yl [2-[(8R,9S,10R,11S,13S,14R,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]sulfanylmethanethioate?
The InChIKey is YRFRIBDYZIIIDT-SUUHJWNJSA-N. The full InChI is InChI=1S/C25H36O5S2/c1-14(2)30-22(31)32-13-20(28)25(29)10-8-18-17-6-5-15-11-16(26)7-9-23(15,3)21(17)19(27)12-24(18,25)4/h11,14,17-19,21,27,29H,5-10,12-13H2,1-4H3/t17-,18-,19+,21-,23+,24+,25+/m1/s1.
What are the key properties of O-propan-2-yl [2-[(8R,9S,10R,11S,13S,14R,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]sulfanylmethanethioate?
O-propan-2-yl [2-[(8R,9S,10R,11S,13S,14R,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]sulfanylmethanethioate has a molecular weight of 480.69 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-propan-2-yl [2-[(8R,9S,10R,11S,13S,14R,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]sulfanylmethanethioate is sourced from PubChem (CID 51449185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).