[(3S,8S,9R,10R,12R,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate

C63H90O21 — CID 44575234

IUPAC[(3S,8S,9R,10R,12R,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate
SMILESCO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@@H]4[C@@H](C)O[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](OC(=O)c6ccccc6)[C@@]6(C)[C@]7(O)CC[C@]6(O)[C@H](C)OC(=O)c6ccccc6)C5)C[C@H]4OC)O[C@@H]3C)O[C@@H]2C)[C@@H]1O
InChIInChI=1S/C63H90O21/c1-33-50(64)55(74-11)51(65)58(78-33)84-54-36(4)77-49(31-44(54)73-10)83-53-35(3)76-48(30-43(53)72-9)82-52-34(2)75-47(29-42(52)71-8)80-41-23-24-59(6)40(28-41)22-25-62(69)45(59)32-46(81-57(67)39-20-16-13-17-21-39)60(7)61(68,26-27-63(60,62)70)37(5)79-56(66)38-18-14-12-15-19-38/h12-22,33-37,41-55,58,64-65,68-70H,23-32H2,1-11H3/t33-,34-,35-,36-,37+,41+,42-,43+,44+,45-,46-,47+,48+,49+,50+,51-,52-,53-,54-,55+,58+,59+,60-,61+,62+,63-/m1/s1
InChIKeyYZDKWVNBMDWTKV-LRVXTAOPSA-N
MW1183.39 g/mol
LogP5.46
Rot. Bonds17

About [(3S,8S,9R,10R,12R,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate

[(3S,8S,9R,10R,12R,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate (PubChem CID 44575234) has the molecular formula C63H90O21 and a molecular weight of 1183.39 g/mol. Its IUPAC name is [(3S,8S,9R,10R,12R,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate.

Molecular Properties

Compound Name[(3S,8S,9R,10R,12R,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate
PubChem CID44575234
Molecular FormulaC63H90O21
Molecular Weight1183.39 g/mol
Exact Mass1182.60
IUPAC Name[(3S,8S,9R,10R,12R,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate
SMILESCO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@@H]4[C@@H](C)O[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](OC(=O)c6ccccc6)[C@@]6(C)[C@]7(O)CC[C@]6(O)[C@H](C)OC(=O)c6ccccc6)C5)C[C@H]4OC)O[C@@H]3C)O[C@@H]2C)[C@@H]1O
InChIInChI=1S/C63H90O21/c1-33-50(64)55(74-11)51(65)58(78-33)84-54-36(4)77-49(31-44(54)73-10)83-53-35(3)76-48(30-43(53)72-9)82-52-34(2)75-47(29-42(52)71-8)80-41-23-24-59(6)40(28-41)22-25-62(69)45(59)32-46(81-57(67)39-20-16-13-17-21-39)60(7)61(68,26-27-63(60,62)70)37(5)79-56(66)38-18-14-12-15-19-38/h12-22,33-37,41-55,58,64-65,68-70H,23-32H2,1-11H3/t33-,34-,35-,36-,37+,41+,42-,43+,44+,45-,46-,47+,48+,49+,50+,51-,52-,53-,54-,55+,58+,59+,60-,61+,62+,63-/m1/s1
InChIKeyYZDKWVNBMDWTKV-LRVXTAOPSA-N
XLogP5.46
TPSA264.51 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.39
LogP ≤ 55.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(3S,8S,9R,10R,12R,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9R,10R,12R,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate?
The IUPAC name of [(3S,8S,9R,10R,12R,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate (CID 44575234) is [(3S,8S,9R,10R,12R,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate.
What is the SMILES notation for [(3S,8S,9R,10R,12R,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate?
The canonical SMILES for [(3S,8S,9R,10R,12R,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate is CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@@H]4[C@@H](C)O[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](OC(=O)c6ccccc6)[C@@]6(C)[C@]7(O)CC[C@]6(O)[C@H](C)OC(=O)c6ccccc6)C5)C[C@H]4OC)O[C@@H]3C)O[C@@H]2C)[C@@H]1O.
What is the InChIKey of [(3S,8S,9R,10R,12R,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate?
The InChIKey is YZDKWVNBMDWTKV-LRVXTAOPSA-N. The full InChI is InChI=1S/C63H90O21/c1-33-50(64)55(74-11)51(65)58(78-33)84-54-36(4)77-49(31-44(54)73-10)83-53-35(3)76-48(30-43(53)72-9)82-52-34(2)75-47(29-42(52)71-8)80-41-23-24-59(6)40(28-41)22-25-62(69)45(59)32-46(81-57(67)39-20-16-13-17-21-39)60(7)61(68,26-27-63(60,62)70)37(5)79-56(66)38-18-14-12-15-19-38/h12-22,33-37,41-55,58,64-65,68-70H,23-32H2,1-11H3/t33-,34-,35-,36-,37+,41+,42-,43+,44+,45-,46-,47+,48+,49+,50+,51-,52-,53-,54-,55+,58+,59+,60-,61+,62+,63-/m1/s1.
What are the key properties of [(3S,8S,9R,10R,12R,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate?
[(3S,8S,9R,10R,12R,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate has a molecular weight of 1183.39 g/mol, XLogP of 5.46, 17 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9R,10R,12R,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate is sourced from PubChem (CID 44575234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).