2-[[2-[(8R,9S,10R,13S,14S,17R)-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]sulfanylcarbothioylamino]acetic acid

C24H33NO5S2 — CID 99569240

IUPAC2-[[2-[(8R,9S,10R,13S,14S,17R)-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]sulfanylcarbothioylamino]acetic acid
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSC(=S)NCC(=O)O
InChIInChI=1S/C24H33NO5S2/c1-22-8-5-15(26)11-14(22)3-4-16-17(22)6-9-23(2)18(16)7-10-24(23,30)19(27)13-32-21(31)25-12-20(28)29/h11,16-18,30H,3-10,12-13H2,1-2H3,(H,25,31)(H,28,29)/t16-,17+,18+,22+,23+,24+/m1/s1
InChIKeyWJZAIXAIFJQAJF-PHELPCDKSA-N
MW479.66 g/mol
LogP3.51
Rot. Bonds5

About 2-[[2-[(8R,9S,10R,13S,14S,17R)-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]sulfanylcarbothioylamino]acetic acid

2-[[2-[(8R,9S,10R,13S,14S,17R)-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]sulfanylcarbothioylamino]acetic acid (PubChem CID 99569240) has the molecular formula C24H33NO5S2 and a molecular weight of 479.66 g/mol. Its IUPAC name is 2-[[2-[(8R,9S,10R,13S,14S,17R)-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]sulfanylcarbothioylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(8R,9S,10R,13S,14S,17R)-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]sulfanylcarbothioylamino]acetic acid
PubChem CID99569240
Molecular FormulaC24H33NO5S2
Molecular Weight479.66 g/mol
Exact Mass479.18
IUPAC Name2-[[2-[(8R,9S,10R,13S,14S,17R)-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]sulfanylcarbothioylamino]acetic acid
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSC(=S)NCC(=O)O
InChIInChI=1S/C24H33NO5S2/c1-22-8-5-15(26)11-14(22)3-4-16-17(22)6-9-23(2)18(16)7-10-24(23,30)19(27)13-32-21(31)25-12-20(28)29/h11,16-18,30H,3-10,12-13H2,1-2H3,(H,25,31)(H,28,29)/t16-,17+,18+,22+,23+,24+/m1/s1
InChIKeyWJZAIXAIFJQAJF-PHELPCDKSA-N
XLogP3.51
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.66
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-[(8R,9S,10R,13S,14S,17R)-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]sulfanylcarbothioylamino]acetic acid with MolForge

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Related Compounds

2-[2-[(8S,9S,10R,13S,14R,17R)-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]sulfanylacetamide
CID 11872857
2-[2-[(8R,9S,10R,13S,14S,17R)-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]sulfanylacetamide
CID 7076631
(8R,10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53477676
(8S,9S,10R,13S,14R,17R)-17-hydroxy-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 11874214
methyl 17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 530049
[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
O-methyl [2-[(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]sulfanylmethanethioate
CID 25423458
[2-[(8R,9S,10S,13R,14S,17R)-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] dihydrogen phosphate
CID 172873920
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
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
4-bromo-4-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 57292700
[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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(8R,9S,10R,13S,14S,17R)-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]sulfanylcarbothioylamino]acetic acid?
The IUPAC name of 2-[[2-[(8R,9S,10R,13S,14S,17R)-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]sulfanylcarbothioylamino]acetic acid (CID 99569240) is 2-[[2-[(8R,9S,10R,13S,14S,17R)-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]sulfanylcarbothioylamino]acetic acid.
What is the SMILES notation for 2-[[2-[(8R,9S,10R,13S,14S,17R)-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]sulfanylcarbothioylamino]acetic acid?
The canonical SMILES for 2-[[2-[(8R,9S,10R,13S,14S,17R)-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]sulfanylcarbothioylamino]acetic acid is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSC(=S)NCC(=O)O.
What is the InChIKey of 2-[[2-[(8R,9S,10R,13S,14S,17R)-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]sulfanylcarbothioylamino]acetic acid?
The InChIKey is WJZAIXAIFJQAJF-PHELPCDKSA-N. The full InChI is InChI=1S/C24H33NO5S2/c1-22-8-5-15(26)11-14(22)3-4-16-17(22)6-9-23(2)18(16)7-10-24(23,30)19(27)13-32-21(31)25-12-20(28)29/h11,16-18,30H,3-10,12-13H2,1-2H3,(H,25,31)(H,28,29)/t16-,17+,18+,22+,23+,24+/m1/s1.
What are the key properties of 2-[[2-[(8R,9S,10R,13S,14S,17R)-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]sulfanylcarbothioylamino]acetic acid?
2-[[2-[(8R,9S,10R,13S,14S,17R)-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]sulfanylcarbothioylamino]acetic acid has a molecular weight of 479.66 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(8R,9S,10R,13S,14S,17R)-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]sulfanylcarbothioylamino]acetic acid is sourced from PubChem (CID 99569240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).