S-(2-acetamidoethyl) 2-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propanethioate

C25H35NO3S — CID 74394457

IUPACS-(2-acetamidoethyl) 2-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propanethioate
SMILESCC(=O)NCCSC(=O)C(C)C1CCC2C3CCc4cc(O)ccc4C3CCC12C
InChIInChI=1S/C25H35NO3S/c1-15(24(29)30-13-12-26-16(2)27)22-8-9-23-21-6-4-17-14-18(28)5-7-19(17)20(21)10-11-25(22,23)3/h5,7,14-15,20-23,28H,4,6,8-13H2,1-3H3,(H,26,27)
InChIKeyYIDOPADQZHZRNX-UHFFFAOYSA-N
MW429.63 g/mol
LogP4.90
Rot. Bonds5

About S-(2-acetamidoethyl) 2-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propanethioate

S-(2-acetamidoethyl) 2-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propanethioate (PubChem CID 74394457) has the molecular formula C25H35NO3S and a molecular weight of 429.63 g/mol. Its IUPAC name is S-(2-acetamidoethyl) 2-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propanethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) 2-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propanethioate
PubChem CID74394457
Molecular FormulaC25H35NO3S
Molecular Weight429.63 g/mol
Exact Mass429.23
IUPAC NameS-(2-acetamidoethyl) 2-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propanethioate
SMILESCC(=O)NCCSC(=O)C(C)C1CCC2C3CCc4cc(O)ccc4C3CCC12C
InChIInChI=1S/C25H35NO3S/c1-15(24(29)30-13-12-26-16(2)27)22-8-9-23-21-6-4-17-14-18(28)5-7-19(17)20(21)10-11-25(22,23)3/h5,7,14-15,20-23,28H,4,6,8-13H2,1-3H3,(H,26,27)
InChIKeyYIDOPADQZHZRNX-UHFFFAOYSA-N
XLogP4.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamidoethyl (2S)-2-[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 25111703
4-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 78171628
acetic acid;(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158530007
3-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propanoic acid
CID 122035866
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
13-methyl-17-propan-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 165146086
4-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)amino]butanoic acid
CID 53463554
4-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]butanoic acid
CID 122035992
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;bis(nitric acid)
CID 87460830

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) 2-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propanethioate?
The IUPAC name of S-(2-acetamidoethyl) 2-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propanethioate (CID 74394457) is S-(2-acetamidoethyl) 2-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propanethioate.
What is the SMILES notation for S-(2-acetamidoethyl) 2-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propanethioate?
The canonical SMILES for S-(2-acetamidoethyl) 2-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propanethioate is CC(=O)NCCSC(=O)C(C)C1CCC2C3CCc4cc(O)ccc4C3CCC12C.
What is the InChIKey of S-(2-acetamidoethyl) 2-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propanethioate?
The InChIKey is YIDOPADQZHZRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3S/c1-15(24(29)30-13-12-26-16(2)27)22-8-9-23-21-6-4-17-14-18(28)5-7-19(17)20(21)10-11-25(22,23)3/h5,7,14-15,20-23,28H,4,6,8-13H2,1-3H3,(H,26,27).
What are the key properties of S-(2-acetamidoethyl) 2-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propanethioate?
S-(2-acetamidoethyl) 2-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propanethioate has a molecular weight of 429.63 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) 2-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propanethioate is sourced from PubChem (CID 74394457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).