(4R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-7-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

C92H108O13 — CID 22885100

IUPAC(4R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-7-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C4O[C@H](COCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]4OCc4ccccc4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H]([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)[C@]12C
InChIInChI=1S/C92H108O13/c1-63(44-47-81(94)95)75-45-46-76-82-74(83-87(100-57-68-36-20-8-21-37-68)89(102-59-70-40-24-10-25-41-70)85(98-55-66-32-16-6-17-33-66)79(104-83)61-96-53-64-28-12-4-13-29-64)51-72-50-73(93)48-49-91(72,2)77(82)52-78(92(75,76)3)84-88(101-58-69-38-22-9-23-39-69)90(103-60-71-42-26-11-27-43-71)86(99-56-67-34-18-7-19-35-67)80(105-84)62-97-54-65-30-14-5-15-31-65/h4-43,63,72-80,82-90,93H,44-62H2,1-3H3,(H,94,95)/t63-,72+,73-,74+,75-,76+,77+,78+,79-,80-,82+,83?,84+,85-,86-,87+,88?,89+,90+,91+,92-/m1/s1
InChIKeyDWCGDCKJCYSSLQ-MUZHGRFUSA-N
MW1421.86 g/mol
LogP17.44
Rot. Bonds32

About (4R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-7-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-7-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 22885100) has the molecular formula C92H108O13 and a molecular weight of 1421.86 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-7-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-7-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID22885100
Molecular FormulaC92H108O13
Molecular Weight1421.86 g/mol
Exact Mass1420.78
IUPAC Name(4R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-7-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C4O[C@H](COCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]4OCc4ccccc4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H]([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)[C@]12C
InChIInChI=1S/C92H108O13/c1-63(44-47-81(94)95)75-45-46-76-82-74(83-87(100-57-68-36-20-8-21-37-68)89(102-59-70-40-24-10-25-41-70)85(98-55-66-32-16-6-17-33-66)79(104-83)61-96-53-64-28-12-4-13-29-64)51-72-50-73(93)48-49-91(72,2)77(82)52-78(92(75,76)3)84-88(101-58-69-38-22-9-23-39-69)90(103-60-71-42-26-11-27-43-71)86(99-56-67-34-18-7-19-35-67)80(105-84)62-97-54-65-30-14-5-15-31-65/h4-43,63,72-80,82-90,93H,44-62H2,1-3H3,(H,94,95)/t63-,72+,73-,74+,75-,76+,77+,78+,79-,80-,82+,83?,84+,85-,86-,87+,88?,89+,90+,91+,92-/m1/s1
InChIKeyDWCGDCKJCYSSLQ-MUZHGRFUSA-N
XLogP17.44
TPSA149.83 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001421.86
LogP ≤ 517.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (4R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-7-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid with MolForge

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Related Compounds

(4R)-4-[(3R,5S,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-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 5283872
4-[(5S,7S,10S,13R,17R)-3,7,12-trihydroxy-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 122644681
(4S)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-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 124906683
4-[(12R)-3,7,12-trihydroxy-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 168841990
(4R)-4-[(3R,5S,7R,8R,9R,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-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 163059393
4-[(3R,5S,10S,12S,13R,17R)-3,7,12-trihydroxy-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 45114537
(4R)-4-[(3R,7R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 70824975
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 10701615
(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid, sodium salt
CID 66579015
benzyl (4S)-4-[(10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 54566360
benzyl 4-(3,12-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)pentanoate
CID 21271940
benzyl (4R)-4-[(3R,5R,10S,12S,13R)-3,12-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]pentanoate
CID 166684247

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-7-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-7-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 22885100) is (4R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-7-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-7-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-7-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C4O[C@H](COCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]4OCc4ccccc4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H]([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)[C@]12C.
What is the InChIKey of (4R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-7-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is DWCGDCKJCYSSLQ-MUZHGRFUSA-N. The full InChI is InChI=1S/C92H108O13/c1-63(44-47-81(94)95)75-45-46-76-82-74(83-87(100-57-68-36-20-8-21-37-68)89(102-59-70-40-24-10-25-41-70)85(98-55-66-32-16-6-17-33-66)79(104-83)61-96-53-64-28-12-4-13-29-64)51-72-50-73(93)48-49-91(72,2)77(82)52-78(92(75,76)3)84-88(101-58-69-38-22-9-23-39-69)90(103-60-71-42-26-11-27-43-71)86(99-56-67-34-18-7-19-35-67)80(105-84)62-97-54-65-30-14-5-15-31-65/h4-43,63,72-80,82-90,93H,44-62H2,1-3H3,(H,94,95)/t63-,72+,73-,74+,75-,76+,77+,78+,79-,80-,82+,83?,84+,85-,86-,87+,88?,89+,90+,91+,92-/m1/s1.
What are the key properties of (4R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-7-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-7-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 1421.86 g/mol, XLogP of 17.44, 32 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-7-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 22885100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).