methyl (3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

C81H116O9 — CID 12052710

IUPACmethyl (3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H]5CC[C@H]6[C@@H]7CC=C8C[C@@H](OC(=O)[C@H]9CC[C@H]%10[C@@H]%11CC=C%12C[C@@H](OC(=O)[C@H]%13CC[C@H]%14[C@@H]%15CC=C%16C[C@@H](O)CC[C@]%16(C)[C@H]%15CC[C@]%13%14C)CC[C@]%12(C)[C@H]%11CC[C@]9%10C)CC[C@]8(C)[C@H]7CC[C@]56C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C81H116O9/c1-74-34-26-50(82)42-46(74)10-14-54-59-19-23-67(79(59,6)39-31-62(54)74)71(84)88-52-28-36-76(3)48(44-52)12-16-56-61-21-25-69(81(61,8)41-33-64(56)76)73(86)90-53-29-37-77(4)49(45-53)13-17-57-60-20-24-68(80(60,7)40-32-65(57)77)72(85)89-51-27-35-75(2)47(43-51)11-15-55-58-18-22-66(70(83)87-9)78(58,5)38-30-63(55)75/h10-13,50-69,82H,14-45H2,1-9H3/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,67+,68+,69+,74-,75-,76-,77-,78-,79-,80-,81-/m0/s1
InChIKeyQNGUOOODFDTMRL-NWFMRZSYSA-N
MW1233.81 g/mol
LogP17.57
Rot. Bonds7

About methyl (3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

methyl (3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 12052710) has the molecular formula C81H116O9 and a molecular weight of 1233.81 g/mol. Its IUPAC name is methyl (3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Namemethyl (3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
PubChem CID12052710
Molecular FormulaC81H116O9
Molecular Weight1233.81 g/mol
Exact Mass1232.86
IUPAC Namemethyl (3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H]5CC[C@H]6[C@@H]7CC=C8C[C@@H](OC(=O)[C@H]9CC[C@H]%10[C@@H]%11CC=C%12C[C@@H](OC(=O)[C@H]%13CC[C@H]%14[C@@H]%15CC=C%16C[C@@H](O)CC[C@]%16(C)[C@H]%15CC[C@]%13%14C)CC[C@]%12(C)[C@H]%11CC[C@]9%10C)CC[C@]8(C)[C@H]7CC[C@]56C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C81H116O9/c1-74-34-26-50(82)42-46(74)10-14-54-59-19-23-67(79(59,6)39-31-62(54)74)71(84)88-52-28-36-76(3)48(44-52)12-16-56-61-21-25-69(81(61,8)41-33-64(56)76)73(86)90-53-29-37-77(4)49(45-53)13-17-57-60-20-24-68(80(60,7)40-32-65(57)77)72(85)89-51-27-35-75(2)47(43-51)11-15-55-58-18-22-66(70(83)87-9)78(58,5)38-30-63(55)75/h10-13,50-69,82H,14-45H2,1-9H3/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,67+,68+,69+,74-,75-,76-,77-,78-,79-,80-,81-/m0/s1
InChIKeyQNGUOOODFDTMRL-NWFMRZSYSA-N
XLogP17.57
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms90
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001233.81
LogP ≤ 517.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of methyl (3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (CID 12052710) is methyl (3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for methyl (3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for methyl (3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is COC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H]5CC[C@H]6[C@@H]7CC=C8C[C@@H](OC(=O)[C@H]9CC[C@H]%10[C@@H]%11CC=C%12C[C@@H](OC(=O)[C@H]%13CC[C@H]%14[C@@H]%15CC=C%16C[C@@H](O)CC[C@]%16(C)[C@H]%15CC[C@]%13%14C)CC[C@]%12(C)[C@H]%11CC[C@]9%10C)CC[C@]8(C)[C@H]7CC[C@]56C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl (3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is QNGUOOODFDTMRL-NWFMRZSYSA-N. The full InChI is InChI=1S/C81H116O9/c1-74-34-26-50(82)42-46(74)10-14-54-59-19-23-67(79(59,6)39-31-62(54)74)71(84)88-52-28-36-76(3)48(44-52)12-16-56-61-21-25-69(81(61,8)41-33-64(56)76)73(86)90-53-29-37-77(4)49(45-53)13-17-57-60-20-24-68(80(60,7)40-32-65(57)77)72(85)89-51-27-35-75(2)47(43-51)11-15-55-58-18-22-66(70(83)87-9)78(58,5)38-30-63(55)75/h10-13,50-69,82H,14-45H2,1-9H3/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,67+,68+,69+,74-,75-,76-,77-,78-,79-,80-,81-/m0/s1.
What are the key properties of methyl (3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
methyl (3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 1233.81 g/mol, XLogP of 17.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 12052710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).