3-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-propane-1,2,3-tricarboxylate

C58H82O10 — CID 161199878

IUPAC3-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-propane-1,2,3-tricarboxylate
SMILESC[C@H](CCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1CCC2C3CCC4C[C@H](OC(=O)[C@@H](CC(=O)OCC5c6ccccc6-c6ccccc65)CC(=O)OC(C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C58H82O10/c1-35(21-23-44(52(62)67-55(5,6)7)53(63)68-56(8,9)10)46-25-26-47-43-24-22-37-33-38(27-29-57(37,11)48(43)28-30-58(46,47)12)65-51(61)36(32-50(60)66-54(2,3)4)31-49(59)64-34-45-41-19-15-13-17-39(41)40-18-14-16-20-42(40)45/h13-20,35-38,43-48H,21-34H2,1-12H3/t35-,36+,37?,38-,43?,46?,47?,48?,57+,58-/m1/s1
InChIKeyTXKZLTUIYSODJU-KZMUZZTGSA-N
MW939.28 g/mol
LogP12.37
Rot. Bonds14

About 3-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-propane-1,2,3-tricarboxylate

3-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-propane-1,2,3-tricarboxylate (PubChem CID 161199878) has the molecular formula C58H82O10 and a molecular weight of 939.28 g/mol. Its IUPAC name is 3-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-propane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-propane-1,2,3-tricarboxylate
PubChem CID161199878
Molecular FormulaC58H82O10
Molecular Weight939.28 g/mol
Exact Mass938.59
IUPAC Name3-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-propane-1,2,3-tricarboxylate
SMILESC[C@H](CCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1CCC2C3CCC4C[C@H](OC(=O)[C@@H](CC(=O)OCC5c6ccccc6-c6ccccc65)CC(=O)OC(C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C58H82O10/c1-35(21-23-44(52(62)67-55(5,6)7)53(63)68-56(8,9)10)46-25-26-47-43-24-22-37-33-38(27-29-57(37,11)48(43)28-30-58(46,47)12)65-51(61)36(32-50(60)66-54(2,3)4)31-49(59)64-34-45-41-19-15-13-17-39(41)40-18-14-16-20-42(40)45/h13-20,35-38,43-48H,21-34H2,1-12H3/t35-,36+,37?,38-,43?,46?,47?,48?,57+,58-/m1/s1
InChIKeyTXKZLTUIYSODJU-KZMUZZTGSA-N
XLogP12.37
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.28
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-propane-1,2,3-tricarboxylate with MolForge

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Related Compounds

4-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2R)-butane-1,2,4-tricarboxylate
CID 157101486
4-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-butane-1,2,4-tricarboxylate
CID 161396386
4-O-tert-butyl 1-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-aminobutanedioate
CID 126641272
4-[[(10S,13R)-10,13-dimethyl-17-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 25008090
[(10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] phenyl carbonate
CID 18652145
[(3R,5S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163081386
tert-butyl (4R)-4-[(9S)-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]pentanoate
CID 126641144
[(3S,5S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropanoate
CID 174031130
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-methoxy-2-(methoxymethyl)propanoyl]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]pentanoic acid
CID 155454268
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-aminobenzoate
CID 168664953
(2S)-6-[[2-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 121392412
4-[(3R,5R,9R,10S,13R,14S)-3-[(2S)-2-amino-3-carboxypropanoyl]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]pentanoic acid
CID 69298113

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-propane-1,2,3-tricarboxylate?
The IUPAC name of 3-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-propane-1,2,3-tricarboxylate (CID 161199878) is 3-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-propane-1,2,3-tricarboxylate.
What is the SMILES notation for 3-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-propane-1,2,3-tricarboxylate?
The canonical SMILES for 3-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-propane-1,2,3-tricarboxylate is C[C@H](CCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1CCC2C3CCC4C[C@H](OC(=O)[C@@H](CC(=O)OCC5c6ccccc6-c6ccccc65)CC(=O)OC(C)(C)C)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 3-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-propane-1,2,3-tricarboxylate?
The InChIKey is TXKZLTUIYSODJU-KZMUZZTGSA-N. The full InChI is InChI=1S/C58H82O10/c1-35(21-23-44(52(62)67-55(5,6)7)53(63)68-56(8,9)10)46-25-26-47-43-24-22-37-33-38(27-29-57(37,11)48(43)28-30-58(46,47)12)65-51(61)36(32-50(60)66-54(2,3)4)31-49(59)64-34-45-41-19-15-13-17-39(41)40-18-14-16-20-42(40)45/h13-20,35-38,43-48H,21-34H2,1-12H3/t35-,36+,37?,38-,43?,46?,47?,48?,57+,58-/m1/s1.
What are the key properties of 3-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-propane-1,2,3-tricarboxylate?
3-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-propane-1,2,3-tricarboxylate has a molecular weight of 939.28 g/mol, XLogP of 12.37, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-propane-1,2,3-tricarboxylate is sourced from PubChem (CID 161199878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).