3-hydroxy-3-methyl-5-oxo-5-[[(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylidene-1-oxo-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid

C42H66O11 — CID 101274017

IUPAC3-hydroxy-3-methyl-5-oxo-5-[[(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylidene-1-oxo-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid
SMILESC=C(CC[C@@H](C(=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(C)(O)CC(=O)O)C(C)(C)[C@@H]1CC3)C(C)C
InChIInChI=1S/C42H66O11/c1-23(2)24(3)10-11-25(36(49)53-37-35(48)34(47)29(43)22-51-37)26-14-18-42(9)28-12-13-30-38(4,5)31(52-33(46)21-39(6,50)20-32(44)45)16-17-40(30,7)27(28)15-19-41(26,42)8/h23,25-26,29-31,34-35,37,43,47-48,50H,3,10-22H2,1-2,4-9H3,(H,44,45)/t25-,26-,29-,30+,31-,34+,35-,37+,39?,40-,41-,42+/m1/s1
InChIKeyFGVGGSQNVGWHKS-DFXGZFGXSA-N
MW746.98 g/mol
LogP5.85
Rot. Bonds12

About 3-hydroxy-3-methyl-5-oxo-5-[[(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylidene-1-oxo-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid

3-hydroxy-3-methyl-5-oxo-5-[[(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylidene-1-oxo-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid (PubChem CID 101274017) has the molecular formula C42H66O11 and a molecular weight of 746.98 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-5-oxo-5-[[(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylidene-1-oxo-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-5-oxo-5-[[(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylidene-1-oxo-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid
PubChem CID101274017
Molecular FormulaC42H66O11
Molecular Weight746.98 g/mol
Exact Mass746.46
IUPAC Name3-hydroxy-3-methyl-5-oxo-5-[[(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylidene-1-oxo-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid
SMILESC=C(CC[C@@H](C(=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(C)(O)CC(=O)O)C(C)(C)[C@@H]1CC3)C(C)C
InChIInChI=1S/C42H66O11/c1-23(2)24(3)10-11-25(36(49)53-37-35(48)34(47)29(43)22-51-37)26-14-18-42(9)28-12-13-30-38(4,5)31(52-33(46)21-39(6,50)20-32(44)45)16-17-40(30,7)27(28)15-19-41(26,42)8/h23,25-26,29-31,34-35,37,43,47-48,50H,3,10-22H2,1-2,4-9H3,(H,44,45)/t25-,26-,29-,30+,31-,34+,35-,37+,39?,40-,41-,42+/m1/s1
InChIKeyFGVGGSQNVGWHKS-DFXGZFGXSA-N
XLogP5.85
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.98
LogP ≤ 55.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-hydroxy-3-methyl-5-oxo-5-[[(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylidene-1-oxo-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-5-oxo-5-[[(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylidene-1-oxo-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-5-oxo-5-[[(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylidene-1-oxo-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid (CID 101274017) is 3-hydroxy-3-methyl-5-oxo-5-[[(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylidene-1-oxo-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-5-oxo-5-[[(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylidene-1-oxo-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-5-oxo-5-[[(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylidene-1-oxo-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid is C=C(CC[C@@H](C(=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(C)(O)CC(=O)O)C(C)(C)[C@@H]1CC3)C(C)C.
What is the InChIKey of 3-hydroxy-3-methyl-5-oxo-5-[[(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylidene-1-oxo-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid?
The InChIKey is FGVGGSQNVGWHKS-DFXGZFGXSA-N. The full InChI is InChI=1S/C42H66O11/c1-23(2)24(3)10-11-25(36(49)53-37-35(48)34(47)29(43)22-51-37)26-14-18-42(9)28-12-13-30-38(4,5)31(52-33(46)21-39(6,50)20-32(44)45)16-17-40(30,7)27(28)15-19-41(26,42)8/h23,25-26,29-31,34-35,37,43,47-48,50H,3,10-22H2,1-2,4-9H3,(H,44,45)/t25-,26-,29-,30+,31-,34+,35-,37+,39?,40-,41-,42+/m1/s1.
What are the key properties of 3-hydroxy-3-methyl-5-oxo-5-[[(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylidene-1-oxo-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid?
3-hydroxy-3-methyl-5-oxo-5-[[(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylidene-1-oxo-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid has a molecular weight of 746.98 g/mol, XLogP of 5.85, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-5-oxo-5-[[(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylidene-1-oxo-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid is sourced from PubChem (CID 101274017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).