methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(1-formylnaphthalen-2-yl)oxymethyl]triazol-1-yl]acetyl]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

C63H70N6O11 — CID 52947261

IUPACmethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(1-formylnaphthalen-2-yl)oxymethyl]triazol-1-yl]acetyl]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
SMILESCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C[C@H](OC(=O)Cn6cc(COc7ccc8ccccc8c7C=O)nn6)[C@@H](OC(=O)Cn6cc(COc7ccc8ccccc8c7C=O)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C63H70N6O11/c1-58(2)52-21-22-63(7)55(48(72)27-46-47-28-60(4,57(75)76-8)24-23-59(47,3)25-26-62(46,63)6)61(52,5)29-51(79-53(73)32-68-30-40(64-66-68)36-77-49-19-17-38-13-9-11-15-42(38)44(49)34-70)56(58)80-54(74)33-69-31-41(65-67-69)37-78-50-20-18-39-14-10-12-16-43(39)45(50)35-71/h9-20,27,30-31,34-35,47,51-52,55-56H,21-26,28-29,32-33,36-37H2,1-8H3/t47-,51-,52-,55+,56+,59+,60-,61-,62+,63+/m0/s1
InChIKeyARACNPFQVDGWLJ-ZFGXHXOCSA-N
MW1087.28 g/mol
LogP10.25
Rot. Bonds15

About methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(1-formylnaphthalen-2-yl)oxymethyl]triazol-1-yl]acetyl]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

methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(1-formylnaphthalen-2-yl)oxymethyl]triazol-1-yl]acetyl]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 (PubChem CID 52947261) has the molecular formula C63H70N6O11 and a molecular weight of 1087.28 g/mol. Its IUPAC name is methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(1-formylnaphthalen-2-yl)oxymethyl]triazol-1-yl]acetyl]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.

Molecular Properties

Compound Namemethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(1-formylnaphthalen-2-yl)oxymethyl]triazol-1-yl]acetyl]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
PubChem CID52947261
Molecular FormulaC63H70N6O11
Molecular Weight1087.28 g/mol
Exact Mass1086.51
IUPAC Namemethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(1-formylnaphthalen-2-yl)oxymethyl]triazol-1-yl]acetyl]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
SMILESCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C[C@H](OC(=O)Cn6cc(COc7ccc8ccccc8c7C=O)nn6)[C@@H](OC(=O)Cn6cc(COc7ccc8ccccc8c7C=O)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C63H70N6O11/c1-58(2)52-21-22-63(7)55(48(72)27-46-47-28-60(4,57(75)76-8)24-23-59(47,3)25-26-62(46,63)6)61(52,5)29-51(79-53(73)32-68-30-40(64-66-68)36-77-49-19-17-38-13-9-11-15-42(38)44(49)34-70)56(58)80-54(74)33-69-31-41(65-67-69)37-78-50-20-18-39-14-10-12-16-43(39)45(50)35-71/h9-20,27,30-31,34-35,47,51-52,55-56H,21-26,28-29,32-33,36-37H2,1-8H3/t47-,51-,52-,55+,56+,59+,60-,61-,62+,63+/m0/s1
InChIKeyARACNPFQVDGWLJ-ZFGXHXOCSA-N
XLogP10.25
TPSA209.99 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.28
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(1-formylnaphthalen-2-yl)oxymethyl]triazol-1-yl]acetyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(1-formylnaphthalen-2-yl)oxymethyl]triazol-1-yl]acetyl]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?
The IUPAC name of methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(1-formylnaphthalen-2-yl)oxymethyl]triazol-1-yl]acetyl]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 52947261) is methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(1-formylnaphthalen-2-yl)oxymethyl]triazol-1-yl]acetyl]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.
What is the SMILES notation for methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(1-formylnaphthalen-2-yl)oxymethyl]triazol-1-yl]acetyl]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?
The canonical SMILES for methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(1-formylnaphthalen-2-yl)oxymethyl]triazol-1-yl]acetyl]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 is COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C[C@H](OC(=O)Cn6cc(COc7ccc8ccccc8c7C=O)nn6)[C@@H](OC(=O)Cn6cc(COc7ccc8ccccc8c7C=O)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(1-formylnaphthalen-2-yl)oxymethyl]triazol-1-yl]acetyl]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?
The InChIKey is ARACNPFQVDGWLJ-ZFGXHXOCSA-N. The full InChI is InChI=1S/C63H70N6O11/c1-58(2)52-21-22-63(7)55(48(72)27-46-47-28-60(4,57(75)76-8)24-23-59(47,3)25-26-62(46,63)6)61(52,5)29-51(79-53(73)32-68-30-40(64-66-68)36-77-49-19-17-38-13-9-11-15-42(38)44(49)34-70)56(58)80-54(74)33-69-31-41(65-67-69)37-78-50-20-18-39-14-10-12-16-43(39)45(50)35-71/h9-20,27,30-31,34-35,47,51-52,55-56H,21-26,28-29,32-33,36-37H2,1-8H3/t47-,51-,52-,55+,56+,59+,60-,61-,62+,63+/m0/s1.
What are the key properties of methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(1-formylnaphthalen-2-yl)oxymethyl]triazol-1-yl]acetyl]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?
methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(1-formylnaphthalen-2-yl)oxymethyl]triazol-1-yl]acetyl]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 has a molecular weight of 1087.28 g/mol, XLogP of 10.25, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(1-formylnaphthalen-2-yl)oxymethyl]triazol-1-yl]acetyl]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 is sourced from PubChem (CID 52947261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).