(5aR,8aS,9S)-9-[4-[4-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]phenyl]anilino]-4-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one

C60H52N2O14 — CID 90661890

IUPAC(5aR,8aS,9S)-9-[4-[4-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]phenyl]anilino]-4-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
SMILESCOc1cc(-c2c3c(cc4c2OCO4)[C@@H](Nc2ccc(-c4ccc(-c5ccc(N[C@@H]6c7cc8c(cc7[C@@H](c7cc(OC)c(O)c(OC)c7)[C@H]7C(=O)OC[C@@H]76)OCO8)cc5)cc4)cc2)[C@H]2COC(=O)[C@@H]2C3)cc(OC)c1O
InChIInChI=1S/C60H52N2O14/c1-67-46-17-33(18-47(68-2)56(46)63)51-38-22-44-45(74-27-73-44)23-39(38)55(43-26-72-60(66)53(43)51)62-36-15-11-32(12-16-36)30-7-5-29(6-8-30)31-9-13-35(14-10-31)61-54-40-24-50-58(76-28-75-50)52(37(40)21-41-42(54)25-71-59(41)65)34-19-48(69-3)57(64)49(20-34)70-4/h5-20,22-24,41-43,51,53-55,61-64H,21,25-28H2,1-4H3/t41-,42+,43+,51-,53+,54-,55-/m1/s1
InChIKeyRLGVZEQXLOEGTH-LWWMTOKMSA-N
MW1025.08 g/mol
LogP10.18
Rot. Bonds12

About (5aR,8aS,9S)-9-[4-[4-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]phenyl]anilino]-4-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one

(5aR,8aS,9S)-9-[4-[4-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]phenyl]anilino]-4-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one (PubChem CID 90661890) has the molecular formula C60H52N2O14 and a molecular weight of 1025.08 g/mol. Its IUPAC name is (5aR,8aS,9S)-9-[4-[4-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]phenyl]anilino]-4-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one.

Molecular Properties

Compound Name(5aR,8aS,9S)-9-[4-[4-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]phenyl]anilino]-4-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
PubChem CID90661890
Molecular FormulaC60H52N2O14
Molecular Weight1025.08 g/mol
Exact Mass1024.34
IUPAC Name(5aR,8aS,9S)-9-[4-[4-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]phenyl]anilino]-4-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
SMILESCOc1cc(-c2c3c(cc4c2OCO4)[C@@H](Nc2ccc(-c4ccc(-c5ccc(N[C@@H]6c7cc8c(cc7[C@@H](c7cc(OC)c(O)c(OC)c7)[C@H]7C(=O)OC[C@@H]76)OCO8)cc5)cc4)cc2)[C@H]2COC(=O)[C@@H]2C3)cc(OC)c1O
InChIInChI=1S/C60H52N2O14/c1-67-46-17-33(18-47(68-2)56(46)63)51-38-22-44-45(74-27-73-44)23-39(38)55(43-26-72-60(66)53(43)51)62-36-15-11-32(12-16-36)30-7-5-29(6-8-30)31-9-13-35(14-10-31)61-54-40-24-50-58(76-28-75-50)52(37(40)21-41-42(54)25-71-59(41)65)34-19-48(69-3)57(64)49(20-34)70-4/h5-20,22-24,41-43,51,53-55,61-64H,21,25-28H2,1-4H3/t41-,42+,43+,51-,53+,54-,55-/m1/s1
InChIKeyRLGVZEQXLOEGTH-LWWMTOKMSA-N
XLogP10.18
TPSA190.96 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.08
LogP ≤ 510.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze (5aR,8aS,9S)-9-[4-[4-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]phenyl]anilino]-4-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one with MolForge

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Related Compounds

(5S,5aS,8aR,9R)-5-[4-(dimethylamino)anilino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 90661874
(5S,5aS,8aR,9S)-5-(4-aminoanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 6336365
(5S,5aS,8aR,9R)-5-(4-acetylanilino)-9-(3,4-dihydroxy-5-methoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 44584629
(5R,5aS,8aR,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(4-nitroanilino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 6712978
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(4-methylpiperazine-1-carbonyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 10258039
(5S,5aS,8aR,9R)-5-(3-fluoroanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 14585868
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 53320660
N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-N'-hydroxyoctanediamide
CID 72696335
N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]acetamide
CID 10433409
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(propan-2-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 10003420
5-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenoxy]-N-hydroxypentanamide
CID 72696467
(5R,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 14768893

Frequently Asked Questions

What is the IUPAC name of (5aR,8aS,9S)-9-[4-[4-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]phenyl]anilino]-4-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one?
The IUPAC name of (5aR,8aS,9S)-9-[4-[4-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]phenyl]anilino]-4-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one (CID 90661890) is (5aR,8aS,9S)-9-[4-[4-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]phenyl]anilino]-4-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one.
What is the SMILES notation for (5aR,8aS,9S)-9-[4-[4-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]phenyl]anilino]-4-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one?
The canonical SMILES for (5aR,8aS,9S)-9-[4-[4-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]phenyl]anilino]-4-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one is COc1cc(-c2c3c(cc4c2OCO4)[C@@H](Nc2ccc(-c4ccc(-c5ccc(N[C@@H]6c7cc8c(cc7[C@@H](c7cc(OC)c(O)c(OC)c7)[C@H]7C(=O)OC[C@@H]76)OCO8)cc5)cc4)cc2)[C@H]2COC(=O)[C@@H]2C3)cc(OC)c1O.
What is the InChIKey of (5aR,8aS,9S)-9-[4-[4-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]phenyl]anilino]-4-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one?
The InChIKey is RLGVZEQXLOEGTH-LWWMTOKMSA-N. The full InChI is InChI=1S/C60H52N2O14/c1-67-46-17-33(18-47(68-2)56(46)63)51-38-22-44-45(74-27-73-44)23-39(38)55(43-26-72-60(66)53(43)51)62-36-15-11-32(12-16-36)30-7-5-29(6-8-30)31-9-13-35(14-10-31)61-54-40-24-50-58(76-28-75-50)52(37(40)21-41-42(54)25-71-59(41)65)34-19-48(69-3)57(64)49(20-34)70-4/h5-20,22-24,41-43,51,53-55,61-64H,21,25-28H2,1-4H3/t41-,42+,43+,51-,53+,54-,55-/m1/s1.
What are the key properties of (5aR,8aS,9S)-9-[4-[4-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]phenyl]anilino]-4-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one?
(5aR,8aS,9S)-9-[4-[4-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]phenyl]anilino]-4-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one has a molecular weight of 1025.08 g/mol, XLogP of 10.18, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aS,9S)-9-[4-[4-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]phenyl]anilino]-4-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one is sourced from PubChem (CID 90661890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).