(2S)-5-[2-[2-[2-[2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-propan-2-ylpentane-1,4-dione

C55H78N2O11S — CID 159088856

IUPAC(2S)-5-[2-[2-[2-[2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-propan-2-ylpentane-1,4-dione
SMILESCc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)COCCOCCOCCOCCOCCCC[C@@H]2Cc3cc(O)ccc3[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]23)C(C)C)cc1
InChIInChI=1S/C55H78N2O11S/c1-36(2)47(54(63)57-33-43(59)32-49(57)50(61)16-10-38-8-11-39(12-9-38)53-37(3)56-35-69-53)31-44(60)34-68-28-27-67-26-25-66-24-23-65-22-21-64-20-6-5-7-40-29-41-30-42(58)13-14-45(41)46-18-19-55(4)48(52(40)46)15-17-51(55)62/h8-9,11-14,30,35-36,40,43,46-49,51-52,58-59,62H,5-7,10,15-29,31-34H2,1-4H3/t40-,43-,46-,47+,48+,49+,51+,52-,55+/m1/s1
InChIKeyKBUKMSFBUJNSDY-BTOZOBOFSA-N
MW975.30 g/mol
LogP7.92
Rot. Bonds28

About (2S)-5-[2-[2-[2-[2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-propan-2-ylpentane-1,4-dione

(2S)-5-[2-[2-[2-[2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-propan-2-ylpentane-1,4-dione (PubChem CID 159088856) has the molecular formula C55H78N2O11S and a molecular weight of 975.30 g/mol. Its IUPAC name is (2S)-5-[2-[2-[2-[2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-propan-2-ylpentane-1,4-dione.

Molecular Properties

Compound Name(2S)-5-[2-[2-[2-[2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-propan-2-ylpentane-1,4-dione
PubChem CID159088856
Molecular FormulaC55H78N2O11S
Molecular Weight975.30 g/mol
Exact Mass974.53
IUPAC Name(2S)-5-[2-[2-[2-[2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-propan-2-ylpentane-1,4-dione
SMILESCc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)COCCOCCOCCOCCOCCCC[C@@H]2Cc3cc(O)ccc3[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]23)C(C)C)cc1
InChIInChI=1S/C55H78N2O11S/c1-36(2)47(54(63)57-33-43(59)32-49(57)50(61)16-10-38-8-11-39(12-9-38)53-37(3)56-35-69-53)31-44(60)34-68-28-27-67-26-25-66-24-23-65-22-21-64-20-6-5-7-40-29-41-30-42(58)13-14-45(41)46-18-19-55(4)48(52(40)46)15-17-51(55)62/h8-9,11-14,30,35-36,40,43,46-49,51-52,58-59,62H,5-7,10,15-29,31-34H2,1-4H3/t40-,43-,46-,47+,48+,49+,51+,52-,55+/m1/s1
InChIKeyKBUKMSFBUJNSDY-BTOZOBOFSA-N
XLogP7.92
TPSA174.18 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.30
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-5-[2-[2-[2-[2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-propan-2-ylpentane-1,4-dione with MolForge

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Related Compounds

1-[2-[[2-[2-[2-[2-[2-[4-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 78145317
1-[2-[[2-[2-[2-[2-[2-[4-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 78145385
(2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione
CID 159707617
(13S)-13-[(2R,4S)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-14,14-dimethyl-11-oxopentadecanoic acid
CID 159670494
(2S)-12-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]dodecane-1,4-dione
CID 160662947
4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 159847296
acetic acid;(4R)-6-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-4-[(1R)-1-[[4-[3-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]propyl]phenyl]methoxy]ethyl]-6-oxohexanamide
CID 167553174
(2S)-5-[2-[(1S,4S)-5-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-2-tert-butyl-1-[(2S,4R)-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]pentane-1,4-dione
CID 161361429
1-[2-[5-[[2-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl)oxy]acetyl]amino]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 172872755
N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-4-carboxamide
CID 157441477
(7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 25009045
2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one
CID 157186647

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-[2-[2-[2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-propan-2-ylpentane-1,4-dione?
The IUPAC name of (2S)-5-[2-[2-[2-[2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-propan-2-ylpentane-1,4-dione (CID 159088856) is (2S)-5-[2-[2-[2-[2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-propan-2-ylpentane-1,4-dione.
What is the SMILES notation for (2S)-5-[2-[2-[2-[2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-propan-2-ylpentane-1,4-dione?
The canonical SMILES for (2S)-5-[2-[2-[2-[2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-propan-2-ylpentane-1,4-dione is Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)COCCOCCOCCOCCOCCCC[C@@H]2Cc3cc(O)ccc3[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]23)C(C)C)cc1.
What is the InChIKey of (2S)-5-[2-[2-[2-[2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-propan-2-ylpentane-1,4-dione?
The InChIKey is KBUKMSFBUJNSDY-BTOZOBOFSA-N. The full InChI is InChI=1S/C55H78N2O11S/c1-36(2)47(54(63)57-33-43(59)32-49(57)50(61)16-10-38-8-11-39(12-9-38)53-37(3)56-35-69-53)31-44(60)34-68-28-27-67-26-25-66-24-23-65-22-21-64-20-6-5-7-40-29-41-30-42(58)13-14-45(41)46-18-19-55(4)48(52(40)46)15-17-51(55)62/h8-9,11-14,30,35-36,40,43,46-49,51-52,58-59,62H,5-7,10,15-29,31-34H2,1-4H3/t40-,43-,46-,47+,48+,49+,51+,52-,55+/m1/s1.
What are the key properties of (2S)-5-[2-[2-[2-[2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-propan-2-ylpentane-1,4-dione?
(2S)-5-[2-[2-[2-[2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-propan-2-ylpentane-1,4-dione has a molecular weight of 975.30 g/mol, XLogP of 7.92, 28 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[2-[2-[2-[2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-propan-2-ylpentane-1,4-dione is sourced from PubChem (CID 159088856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).