trans-[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1S,4R,7R,9S,18R,23S,25R)-23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] (1R,3R)-3-(1-phenylcyclohexyl)cyclohexane-1-carboxylate

C86H106O7 — CID 163099897

IUPACtrans-[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1S,4R,7R,9S,18R,23S,25R)-23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] (1R,3R)-3-(1-phenylcyclohexyl)cyclohexane-1-carboxylate
SMILESC[C@H](CCCc1ccccc1)CC[C@]1(O)C=C[C@@]2(C)C[C@@H](OC(=O)[C@@H]3CCC[C@@H](C4(c5ccccc5)CCCCC4)C3)[C@H]3[C@](C)([C@@H]4CC[C@@]56CC[C@H]7C[C@@]8(c9ccccc9)CCCC[C@H]8c8ccc9cccc(c9c8[C@H]75)[C@H]6C4)CC[C@H](O)[C@]31[C@@]2(O)CCC1=CC(=O)OC1
InChIInChI=1S/C86H106O7/c1-57(21-18-24-58-22-8-4-9-23-58)36-47-84(90)50-49-79(2)55-71(93-78(89)61-26-19-31-66(52-61)81(41-15-7-16-42-81)63-27-10-5-11-28-63)77-80(3,44-40-72(87)86(77,84)85(79,91)48-37-59-51-73(88)92-56-59)65-39-46-82-45-38-62-54-83(64-29-12-6-13-30-64)43-17-14-33-69(83)68-35-34-60-25-20-32-67(70(82)53-65)74(60)75(68)76(62)82/h4-6,8-13,20,22-23,25,27-30,32,34-35,49-51,57,61-62,65-66,69-72,76-77,87,90-91H,7,14-19,21,24,26,31,33,36-48,52-56H2,1-3H3/t57-,61-,62+,65-,66-,69+,70-,71-,72+,76+,77+,79+,80+,82-,83-,84+,85-,86+/m1/s1
InChIKeyZFEYYZFGSBWCQO-UILVXPSPSA-N
MW1251.79 g/mol
LogP18.74
Rot. Bonds16

About trans-[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1S,4R,7R,9S,18R,23S,25R)-23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] (1R,3R)-3-(1-phenylcyclohexyl)cyclohexane-1-carboxylate

trans-[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1S,4R,7R,9S,18R,23S,25R)-23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] (1R,3R)-3-(1-phenylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 163099897) has the molecular formula C86H106O7 and a molecular weight of 1251.79 g/mol. Its IUPAC name is trans-[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1S,4R,7R,9S,18R,23S,25R)-23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] (1R,3R)-3-(1-phenylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1S,4R,7R,9S,18R,23S,25R)-23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] (1R,3R)-3-(1-phenylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID163099897
Molecular FormulaC86H106O7
Molecular Weight1251.79 g/mol
Exact Mass1250.79
IUPAC Nametrans-[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1S,4R,7R,9S,18R,23S,25R)-23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] (1R,3R)-3-(1-phenylcyclohexyl)cyclohexane-1-carboxylate
SMILESC[C@H](CCCc1ccccc1)CC[C@]1(O)C=C[C@@]2(C)C[C@@H](OC(=O)[C@@H]3CCC[C@@H](C4(c5ccccc5)CCCCC4)C3)[C@H]3[C@](C)([C@@H]4CC[C@@]56CC[C@H]7C[C@@]8(c9ccccc9)CCCC[C@H]8c8ccc9cccc(c9c8[C@H]75)[C@H]6C4)CC[C@H](O)[C@]31[C@@]2(O)CCC1=CC(=O)OC1
InChIInChI=1S/C86H106O7/c1-57(21-18-24-58-22-8-4-9-23-58)36-47-84(90)50-49-79(2)55-71(93-78(89)61-26-19-31-66(52-61)81(41-15-7-16-42-81)63-27-10-5-11-28-63)77-80(3,44-40-72(87)86(77,84)85(79,91)48-37-59-51-73(88)92-56-59)65-39-46-82-45-38-62-54-83(64-29-12-6-13-30-64)43-17-14-33-69(83)68-35-34-60-25-20-32-67(70(82)53-65)74(60)75(68)76(62)82/h4-6,8-13,20,22-23,25,27-30,32,34-35,49-51,57,61-62,65-66,69-72,76-77,87,90-91H,7,14-19,21,24,26,31,33,36-48,52-56H2,1-3H3/t57-,61-,62+,65-,66-,69+,70-,71-,72+,76+,77+,79+,80+,82-,83-,84+,85-,86+/m1/s1
InChIKeyZFEYYZFGSBWCQO-UILVXPSPSA-N
XLogP18.74
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001251.79
LogP ≤ 518.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze trans-[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1S,4R,7R,9S,18R,23S,25R)-23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] (1R,3R)-3-(1-phenylcyclohexyl)cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1S,4R,7R,9S,18R,23S,25R)-23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] (1R,3R)-3-(1-phenylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of trans-[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1S,4R,7R,9S,18R,23S,25R)-23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] (1R,3R)-3-(1-phenylcyclohexyl)cyclohexane-1-carboxylate (CID 163099897) is trans-[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1S,4R,7R,9S,18R,23S,25R)-23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] (1R,3R)-3-(1-phenylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1S,4R,7R,9S,18R,23S,25R)-23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] (1R,3R)-3-(1-phenylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1S,4R,7R,9S,18R,23S,25R)-23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] (1R,3R)-3-(1-phenylcyclohexyl)cyclohexane-1-carboxylate is C[C@H](CCCc1ccccc1)CC[C@]1(O)C=C[C@@]2(C)C[C@@H](OC(=O)[C@@H]3CCC[C@@H](C4(c5ccccc5)CCCCC4)C3)[C@H]3[C@](C)([C@@H]4CC[C@@]56CC[C@H]7C[C@@]8(c9ccccc9)CCCC[C@H]8c8ccc9cccc(c9c8[C@H]75)[C@H]6C4)CC[C@H](O)[C@]31[C@@]2(O)CCC1=CC(=O)OC1.
What is the InChIKey of trans-[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1S,4R,7R,9S,18R,23S,25R)-23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] (1R,3R)-3-(1-phenylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is ZFEYYZFGSBWCQO-UILVXPSPSA-N. The full InChI is InChI=1S/C86H106O7/c1-57(21-18-24-58-22-8-4-9-23-58)36-47-84(90)50-49-79(2)55-71(93-78(89)61-26-19-31-66(52-61)81(41-15-7-16-42-81)63-27-10-5-11-28-63)77-80(3,44-40-72(87)86(77,84)85(79,91)48-37-59-51-73(88)92-56-59)65-39-46-82-45-38-62-54-83(64-29-12-6-13-30-64)43-17-14-33-69(83)68-35-34-60-25-20-32-67(70(82)53-65)74(60)75(68)76(62)82/h4-6,8-13,20,22-23,25,27-30,32,34-35,49-51,57,61-62,65-66,69-72,76-77,87,90-91H,7,14-19,21,24,26,31,33,36-48,52-56H2,1-3H3/t57-,61-,62+,65-,66-,69+,70-,71-,72+,76+,77+,79+,80+,82-,83-,84+,85-,86+/m1/s1.
What are the key properties of trans-[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1S,4R,7R,9S,18R,23S,25R)-23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] (1R,3R)-3-(1-phenylcyclohexyl)cyclohexane-1-carboxylate?
trans-[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1S,4R,7R,9S,18R,23S,25R)-23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] (1R,3R)-3-(1-phenylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 1251.79 g/mol, XLogP of 18.74, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1S,4R,7R,9S,18R,23S,25R)-23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] (1R,3R)-3-(1-phenylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 163099897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).