[(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,14R,17S)-3-acetyloxy-17-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C40H64O11 — CID 10794978

IUPAC[(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,14R,17S)-3-acetyloxy-17-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESC=C(C)[C@@H](O)[C@H](O)C[C@H](C)[C@@H]1CC[C@]2(C)C1=CC[C@@H]1[C@@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3C[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@]12C
InChIInChI=1S/C40H64O11/c1-20(2)32(44)26(43)17-21(3)24-13-16-39(9)25(24)11-12-28-38(8)15-14-30(49-23(5)42)37(6,7)29(38)18-31(40(28,39)10)51-36-35(47)34(46)33(45)27(50-36)19-48-22(4)41/h11,21,24,26-36,43-47H,1,12-19H2,2-10H3/t21-,24-,26+,27+,28+,29-,30+,31+,32+,33+,34-,35+,36-,38+,39+,40-/m0/s1
InChIKeyJMCIAFGPTOBWRU-JVJYLFEASA-N
MW720.94 g/mol
LogP4.21
Rot. Bonds10

About [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,14R,17S)-3-acetyloxy-17-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,14R,17S)-3-acetyloxy-17-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 10794978) has the molecular formula C40H64O11 and a molecular weight of 720.94 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,14R,17S)-3-acetyloxy-17-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,14R,17S)-3-acetyloxy-17-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID10794978
Molecular FormulaC40H64O11
Molecular Weight720.94 g/mol
Exact Mass720.44
IUPAC Name[(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,14R,17S)-3-acetyloxy-17-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESC=C(C)[C@@H](O)[C@H](O)C[C@H](C)[C@@H]1CC[C@]2(C)C1=CC[C@@H]1[C@@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3C[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@]12C
InChIInChI=1S/C40H64O11/c1-20(2)32(44)26(43)17-21(3)24-13-16-39(9)25(24)11-12-28-38(8)15-14-30(49-23(5)42)37(6,7)29(38)18-31(40(28,39)10)51-36-35(47)34(46)33(45)27(50-36)19-48-22(4)41/h11,21,24,26-36,43-47H,1,12-19H2,2-10H3/t21-,24-,26+,27+,28+,29-,30+,31+,32+,33+,34-,35+,36-,38+,39+,40-/m0/s1
InChIKeyJMCIAFGPTOBWRU-JVJYLFEASA-N
XLogP4.21
TPSA172.21 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.94
LogP ≤ 54.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,14R,17S)-3-acetyloxy-17-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,14R,17S)-3-acetyloxy-17-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,14R,17S)-3-acetyloxy-17-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 10794978) is [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,14R,17S)-3-acetyloxy-17-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,14R,17S)-3-acetyloxy-17-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,14R,17S)-3-acetyloxy-17-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is C=C(C)[C@@H](O)[C@H](O)C[C@H](C)[C@@H]1CC[C@]2(C)C1=CC[C@@H]1[C@@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3C[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@]12C.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,14R,17S)-3-acetyloxy-17-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The InChIKey is JMCIAFGPTOBWRU-JVJYLFEASA-N. The full InChI is InChI=1S/C40H64O11/c1-20(2)32(44)26(43)17-21(3)24-13-16-39(9)25(24)11-12-28-38(8)15-14-30(49-23(5)42)37(6,7)29(38)18-31(40(28,39)10)51-36-35(47)34(46)33(45)27(50-36)19-48-22(4)41/h11,21,24,26-36,43-47H,1,12-19H2,2-10H3/t21-,24-,26+,27+,28+,29-,30+,31+,32+,33+,34-,35+,36-,38+,39+,40-/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,14R,17S)-3-acetyloxy-17-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,14R,17S)-3-acetyloxy-17-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 720.94 g/mol, XLogP of 4.21, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,14R,17S)-3-acetyloxy-17-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10794978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).