[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C53H82F3NO7 — CID 20639051

IUPAC[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OCc3ccc(C(=O)C(F)(F)F)cc3)[C@]12C
InChIInChI=1S/C53H82F3NO7/c1-8-10-12-14-16-18-30-57(31-19-17-15-13-11-9-2)48(60)27-20-36(3)43-25-26-44-49-45(51(6)29-28-42(63-37(4)58)32-41(51)33-46(49)64-38(5)59)34-47(52(43,44)7)62-35-39-21-23-40(24-22-39)50(61)53(54,55)56/h21-24,36,41-47,49H,8-20,25-35H2,1-7H3/t36-,41+,42-,43-,44+,45+,46-,47+,49+,51+,52-/m1/s1
InChIKeyCWNVCGOXXVHIHE-YBTLBOAMSA-N
MW902.23 g/mol
LogP13.02
Rot. Bonds24

About [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 20639051) has the molecular formula C53H82F3NO7 and a molecular weight of 902.23 g/mol. Its IUPAC name is [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID20639051
Molecular FormulaC53H82F3NO7
Molecular Weight902.23 g/mol
Exact Mass901.60
IUPAC Name[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OCc3ccc(C(=O)C(F)(F)F)cc3)[C@]12C
InChIInChI=1S/C53H82F3NO7/c1-8-10-12-14-16-18-30-57(31-19-17-15-13-11-9-2)48(60)27-20-36(3)43-25-26-44-49-45(51(6)29-28-42(63-37(4)58)32-41(51)33-46(49)64-38(5)59)34-47(52(43,44)7)62-35-39-21-23-40(24-22-39)50(61)53(54,55)56/h21-24,36,41-47,49H,8-20,25-35H2,1-7H3/t36-,41+,42-,43-,44+,45+,46-,47+,49+,51+,52-/m1/s1
InChIKeyCWNVCGOXXVHIHE-YBTLBOAMSA-N
XLogP13.02
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.23
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

4-[[(3R)-3-[(3R,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]carbamoyloxymethyl]benzoic acid
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2-[[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-benzoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid
CID 168269147
2-[[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-(4-fluorobenzoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid
CID 168285179
4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorobenzoic acid;[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 44342388
2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-(4-fluorobenzoyl)oxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
CID 171357676
benzyl 4-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 138973288
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 20639049
[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7,12-bis[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 20639052
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-3-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 20639053
15alpha-(4-Morpholin-4-yl-4-oxobutyl)-17,17-difluoro-estra-1(10),2,4-triene-3-carboxylic acid butyl ester
CID 69232892
tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[(2,2-difluoro-3-methoxy-3-oxopropanoyl)amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
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Frequently Asked Questions

What is the IUPAC name of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 20639051) is [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CCCCCCCCN(CCCCCCCC)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OCc3ccc(C(=O)C(F)(F)F)cc3)[C@]12C.
What is the InChIKey of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is CWNVCGOXXVHIHE-YBTLBOAMSA-N. The full InChI is InChI=1S/C53H82F3NO7/c1-8-10-12-14-16-18-30-57(31-19-17-15-13-11-9-2)48(60)27-20-36(3)43-25-26-44-49-45(51(6)29-28-42(63-37(4)58)32-41(51)33-46(49)64-38(5)59)34-47(52(43,44)7)62-35-39-21-23-40(24-22-39)50(61)53(54,55)56/h21-24,36,41-47,49H,8-20,25-35H2,1-7H3/t36-,41+,42-,43-,44+,45+,46-,47+,49+,51+,52-/m1/s1.
What are the key properties of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 902.23 g/mol, XLogP of 13.02, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 20639051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).