[(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (E)-2-methylbut-2-enoate

C49H80O18 — CID 10557842

IUPAC[(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H](C)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(C)=O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)C[C@@H]3CC[C@]12O
InChIInChI=1S/C49H80O18/c1-13-24(2)43(53)63-28(6)47(54)18-19-49(56)46(47,9)35(64-29(7)50)23-34-45(8)16-15-31(20-30(45)14-17-48(34,49)55)65-36-21-32(57-10)40(26(4)60-36)66-37-22-33(58-11)41(27(5)61-37)67-44-39(52)42(59-12)38(51)25(3)62-44/h13,25-28,30-42,44,51-52,54-56H,14-23H2,1-12H3/b24-13+/t25-,26-,27-,28+,30+,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,44+,45+,46-,47-,48+,49-/m1/s1
InChIKeyZOYNCFPWBUNHBF-WTUJQXANSA-N
MW957.16 g/mol
LogP3.37
Rot. Bonds13

About [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (E)-2-methylbut-2-enoate

[(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (E)-2-methylbut-2-enoate (PubChem CID 10557842) has the molecular formula C49H80O18 and a molecular weight of 957.16 g/mol. Its IUPAC name is [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (E)-2-methylbut-2-enoate
PubChem CID10557842
Molecular FormulaC49H80O18
Molecular Weight957.16 g/mol
Exact Mass956.53
IUPAC Name[(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H](C)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(C)=O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)C[C@@H]3CC[C@]12O
InChIInChI=1S/C49H80O18/c1-13-24(2)43(53)63-28(6)47(54)18-19-49(56)46(47,9)35(64-29(7)50)23-34-45(8)16-15-31(20-30(45)14-17-48(34,49)55)65-36-21-32(57-10)40(26(4)60-36)66-37-22-33(58-11)41(27(5)61-37)67-44-39(52)42(59-12)38(51)25(3)62-44/h13,25-28,30-42,44,51-52,54-56H,14-23H2,1-12H3/b24-13+/t25-,26-,27-,28+,30+,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,44+,45+,46-,47-,48+,49-/m1/s1
InChIKeyZOYNCFPWBUNHBF-WTUJQXANSA-N
XLogP3.37
TPSA236.82 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.16
LogP ≤ 53.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (E)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (E)-2-methylbut-2-enoate (CID 10557842) is [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H](C)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(C)=O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)C[C@@H]3CC[C@]12O.
What is the InChIKey of [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (E)-2-methylbut-2-enoate?
The InChIKey is ZOYNCFPWBUNHBF-WTUJQXANSA-N. The full InChI is InChI=1S/C49H80O18/c1-13-24(2)43(53)63-28(6)47(54)18-19-49(56)46(47,9)35(64-29(7)50)23-34-45(8)16-15-31(20-30(45)14-17-48(34,49)55)65-36-21-32(57-10)40(26(4)60-36)66-37-22-33(58-11)41(27(5)61-37)67-44-39(52)42(59-12)38(51)25(3)62-44/h13,25-28,30-42,44,51-52,54-56H,14-23H2,1-12H3/b24-13+/t25-,26-,27-,28+,30+,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,44+,45+,46-,47-,48+,49-/m1/s1.
What are the key properties of [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (E)-2-methylbut-2-enoate?
[(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (E)-2-methylbut-2-enoate has a molecular weight of 957.16 g/mol, XLogP of 3.37, 13 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 10557842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).