benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate

C69H92O20 — CID 12019012

IUPACbenzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7C[C@@](C)(C(=O)OC(c8ccccc8)c8ccccc8)CC[C@]7(C)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C69H92O20/c1-38(70)78-36-49-55(80-40(3)72)57(81-41(4)73)60(84-44(7)76)62(86-49)88-56-50(37-79-39(2)71)85-61(59(83-43(6)75)58(56)82-42(5)74)87-53-28-29-67(12)51(64(53,8)9)27-30-69(14)52(67)26-25-47-48-35-66(11,32-31-65(48,10)33-34-68(47,69)13)63(77)89-54(45-21-17-15-18-22-45)46-23-19-16-20-24-46/h15-25,48-62H,26-37H2,1-14H3/t48-,49+,50+,51-,52+,53-,55-,56+,57-,58-,59+,60+,61-,62-,65+,66-,67-,68+,69+/m0/s1
InChIKeyPPPTWVOVWHITKM-DOPSFIRVSA-N
MW1241.47 g/mol
LogP10.13
Rot. Bonds17

About benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate

benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate (PubChem CID 12019012) has the molecular formula C69H92O20 and a molecular weight of 1241.47 g/mol. Its IUPAC name is benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
PubChem CID12019012
Molecular FormulaC69H92O20
Molecular Weight1241.47 g/mol
Exact Mass1240.62
IUPAC Namebenzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7C[C@@](C)(C(=O)OC(c8ccccc8)c8ccccc8)CC[C@]7(C)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C69H92O20/c1-38(70)78-36-49-55(80-40(3)72)57(81-41(4)73)60(84-44(7)76)62(86-49)88-56-50(37-79-39(2)71)85-61(59(83-43(6)75)58(56)82-42(5)74)87-53-28-29-67(12)51(64(53,8)9)27-30-69(14)52(67)26-25-47-48-35-66(11,32-31-65(48,10)33-34-68(47,69)13)63(77)89-54(45-21-17-15-18-22-45)46-23-19-16-20-24-46/h15-25,48-62H,26-37H2,1-14H3/t48-,49+,50+,51-,52+,53-,55-,56+,57-,58-,59+,60+,61-,62-,65+,66-,67-,68+,69+/m0/s1
InChIKeyPPPTWVOVWHITKM-DOPSFIRVSA-N
XLogP10.13
TPSA247.32 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001241.47
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-diacetyloxy-5-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyoxane-2-carboxylate
CID 11766624
methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate
CID 163013197
methyl (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-3,4,5-triacetyloxyoxane-2-carboxylate
CID 10582012
methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 70603389
methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 10373038
[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 71681647
(2S,4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid
CID 15786349
benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 54589673
6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 13457498
[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 51398128
[(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 13019941
[(3S,6aR,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 5318302

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate?
The IUPAC name of benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate (CID 12019012) is benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate.
What is the SMILES notation for benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate?
The canonical SMILES for benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7C[C@@](C)(C(=O)OC(c8ccccc8)c8ccccc8)CC[C@]7(C)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate?
The InChIKey is PPPTWVOVWHITKM-DOPSFIRVSA-N. The full InChI is InChI=1S/C69H92O20/c1-38(70)78-36-49-55(80-40(3)72)57(81-41(4)73)60(84-44(7)76)62(86-49)88-56-50(37-79-39(2)71)85-61(59(83-43(6)75)58(56)82-42(5)74)87-53-28-29-67(12)51(64(53,8)9)27-30-69(14)52(67)26-25-47-48-35-66(11,32-31-65(48,10)33-34-68(47,69)13)63(77)89-54(45-21-17-15-18-22-45)46-23-19-16-20-24-46/h15-25,48-62H,26-37H2,1-14H3/t48-,49+,50+,51-,52+,53-,55-,56+,57-,58-,59+,60+,61-,62-,65+,66-,67-,68+,69+/m0/s1.
What are the key properties of benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate?
benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate has a molecular weight of 1241.47 g/mol, XLogP of 10.13, 17 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate is sourced from PubChem (CID 12019012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).