(1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1R,8S,9S,13S)-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-13-(1-phenylcyclohexyl)-9-tricyclo[6.3.2.02,7]trideca-2,4,6,10-tetraenyl]-1-hydroxypentan-3-one

C44H49NO8 — CID 163019977

IUPAC(1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1R,8S,9S,13S)-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-13-(1-phenylcyclohexyl)-9-tricyclo[6.3.2.02,7]trideca-2,4,6,10-tetraenyl]-1-hydroxypentan-3-one
SMILESNCOc1cc(CCC(=O)C[C@H](O)[C@H]2C=C[C@H]3C[C@H](C4(c5ccccc5)CCCCC4)[C@@H]2c2cc(O)c(O)c(OCc4cccc(O)c4)c23)ccc1O
InChIInChI=1S/C44H49NO8/c45-26-53-39-21-27(13-17-36(39)48)12-15-32(47)23-37(49)33-16-14-29-22-35(44(18-5-2-6-19-44)30-9-3-1-4-10-30)41(33)34-24-38(50)42(51)43(40(29)34)52-25-28-8-7-11-31(46)20-28/h1,3-4,7-11,13-14,16-17,20-21,24,29,33,35,37,41,46,48-51H,2,5-6,12,15,18-19,22-23,25-26,45H2/t29-,33+,35-,37-,41-/m0/s1
InChIKeyGXSOWMAPHGXDLR-MOZUTZQHSA-N
MW719.88 g/mol
LogP7.61
Rot. Bonds13

About (1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1R,8S,9S,13S)-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-13-(1-phenylcyclohexyl)-9-tricyclo[6.3.2.02,7]trideca-2,4,6,10-tetraenyl]-1-hydroxypentan-3-one

(1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1R,8S,9S,13S)-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-13-(1-phenylcyclohexyl)-9-tricyclo[6.3.2.02,7]trideca-2,4,6,10-tetraenyl]-1-hydroxypentan-3-one (PubChem CID 163019977) has the molecular formula C44H49NO8 and a molecular weight of 719.88 g/mol. Its IUPAC name is (1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1R,8S,9S,13S)-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-13-(1-phenylcyclohexyl)-9-tricyclo[6.3.2.02,7]trideca-2,4,6,10-tetraenyl]-1-hydroxypentan-3-one.

Molecular Properties

Compound Name(1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1R,8S,9S,13S)-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-13-(1-phenylcyclohexyl)-9-tricyclo[6.3.2.02,7]trideca-2,4,6,10-tetraenyl]-1-hydroxypentan-3-one
PubChem CID163019977
Molecular FormulaC44H49NO8
Molecular Weight719.88 g/mol
Exact Mass719.35
IUPAC Name(1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1R,8S,9S,13S)-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-13-(1-phenylcyclohexyl)-9-tricyclo[6.3.2.02,7]trideca-2,4,6,10-tetraenyl]-1-hydroxypentan-3-one
SMILESNCOc1cc(CCC(=O)C[C@H](O)[C@H]2C=C[C@H]3C[C@H](C4(c5ccccc5)CCCCC4)[C@@H]2c2cc(O)c(O)c(OCc4cccc(O)c4)c23)ccc1O
InChIInChI=1S/C44H49NO8/c45-26-53-39-21-27(13-17-36(39)48)12-15-32(47)23-37(49)33-16-14-29-22-35(44(18-5-2-6-19-44)30-9-3-1-4-10-30)41(33)34-24-38(50)42(51)43(40(29)34)52-25-28-8-7-11-31(46)20-28/h1,3-4,7-11,13-14,16-17,20-21,24,29,33,35,37,41,46,48-51H,2,5-6,12,15,18-19,22-23,25-26,45H2/t29-,33+,35-,37-,41-/m0/s1
InChIKeyGXSOWMAPHGXDLR-MOZUTZQHSA-N
XLogP7.61
TPSA162.70 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.88
LogP ≤ 57.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[13-(2,3,4,9,10,10a-hexahydro-1H-phenanthren-4a-yl)-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-9-tricyclo[6.3.2.02,7]trideca-2,4,6,10-tetraenyl]-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-hydroxypentan-3-one
CID 162990715
(5R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-6-[(1R,2R)-6,7-dihydroxy-5-[(3-hydroxyphenyl)methoxy]-2-(1-phenylcyclopentyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5-hydroxyhexan-3-one
CID 162837404
(1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1S,8S,9R,13R)-13-benzyl-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-9-tricyclo[6.3.2.02,7]trideca-2,4,6-trienyl]-1-hydroxypentan-3-one
CID 162839048
3-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[3,12,13-trihydroxy-11-[(3-hydroxyphenyl)methoxy]-16-(1-phenylcyclopentyl)-6-(1H-pyrrol-3-ylmethyl)-4-tetracyclo[7.6.2.02,7.010,15]heptadeca-10,12,14-trienyl]propan-1-one
CID 162825295
(5R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxyheptan-3-one
CID 162984829
3-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[6-[(2,4-dihydroxyphenyl)methyl]-3,12,13-trihydroxy-16-[3-(2-hydroxyethyl)-1-phenylcyclopentyl]-11-[(3-hydroxyphenyl)methoxy]-4-tetracyclo[7.6.2.02,7.010,15]heptadeca-10,12,14-trienyl]propan-1-one
CID 162831502
(5R,7R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxydodecan-3-one
CID 162939553
1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-piperidin-4-yloxyphenyl)-5-hydroxy-8-(1-phenylcyclohexyl)octan-3-one
CID 162862810
3-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1R,2R,3R,4S,6R,7S,9R,16R)-16-[(3bR,7aS)-1,3b,4,5,6,7-hexahydrophenanthro[9,10-b]pyrrol-7a-yl]-6-[(2,4-dihydroxyphenyl)methyl]-3,12,13-trihydroxy-11-[(3-hydroxyphenyl)methoxy]-4-tetracyclo[7.6.2.02,7.010,15]heptadeca-10,12,14-trienyl]propan-1-one
CID 162806465
(5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[[(10S)-7-azaspiro[4.5]decan-10-yl]oxy]-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one
CID 162983944
(5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[[(8R,10S)-8-benzyl-7-azaspiro[4.5]decan-10-yl]oxy]-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one
CID 162865428
(5R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxyheptan-3-one
CID 163012229

Frequently Asked Questions

What is the IUPAC name of (1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1R,8S,9S,13S)-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-13-(1-phenylcyclohexyl)-9-tricyclo[6.3.2.02,7]trideca-2,4,6,10-tetraenyl]-1-hydroxypentan-3-one?
The IUPAC name of (1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1R,8S,9S,13S)-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-13-(1-phenylcyclohexyl)-9-tricyclo[6.3.2.02,7]trideca-2,4,6,10-tetraenyl]-1-hydroxypentan-3-one (CID 163019977) is (1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1R,8S,9S,13S)-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-13-(1-phenylcyclohexyl)-9-tricyclo[6.3.2.02,7]trideca-2,4,6,10-tetraenyl]-1-hydroxypentan-3-one.
What is the SMILES notation for (1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1R,8S,9S,13S)-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-13-(1-phenylcyclohexyl)-9-tricyclo[6.3.2.02,7]trideca-2,4,6,10-tetraenyl]-1-hydroxypentan-3-one?
The canonical SMILES for (1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1R,8S,9S,13S)-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-13-(1-phenylcyclohexyl)-9-tricyclo[6.3.2.02,7]trideca-2,4,6,10-tetraenyl]-1-hydroxypentan-3-one is NCOc1cc(CCC(=O)C[C@H](O)[C@H]2C=C[C@H]3C[C@H](C4(c5ccccc5)CCCCC4)[C@@H]2c2cc(O)c(O)c(OCc4cccc(O)c4)c23)ccc1O.
What is the InChIKey of (1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1R,8S,9S,13S)-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-13-(1-phenylcyclohexyl)-9-tricyclo[6.3.2.02,7]trideca-2,4,6,10-tetraenyl]-1-hydroxypentan-3-one?
The InChIKey is GXSOWMAPHGXDLR-MOZUTZQHSA-N. The full InChI is InChI=1S/C44H49NO8/c45-26-53-39-21-27(13-17-36(39)48)12-15-32(47)23-37(49)33-16-14-29-22-35(44(18-5-2-6-19-44)30-9-3-1-4-10-30)41(33)34-24-38(50)42(51)43(40(29)34)52-25-28-8-7-11-31(46)20-28/h1,3-4,7-11,13-14,16-17,20-21,24,29,33,35,37,41,46,48-51H,2,5-6,12,15,18-19,22-23,25-26,45H2/t29-,33+,35-,37-,41-/m0/s1.
What are the key properties of (1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1R,8S,9S,13S)-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-13-(1-phenylcyclohexyl)-9-tricyclo[6.3.2.02,7]trideca-2,4,6,10-tetraenyl]-1-hydroxypentan-3-one?
(1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1R,8S,9S,13S)-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-13-(1-phenylcyclohexyl)-9-tricyclo[6.3.2.02,7]trideca-2,4,6,10-tetraenyl]-1-hydroxypentan-3-one has a molecular weight of 719.88 g/mol, XLogP of 7.61, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-[3-(aminomethoxy)-4-hydroxyphenyl]-1-[(1R,8S,9S,13S)-4,5-dihydroxy-3-[(3-hydroxyphenyl)methoxy]-13-(1-phenylcyclohexyl)-9-tricyclo[6.3.2.02,7]trideca-2,4,6,10-tetraenyl]-1-hydroxypentan-3-one is sourced from PubChem (CID 163019977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).