(2R,4R,5R,7S)-2-benzyl-13-methyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5-diol;(2R,4R,5R,7S)-2-benzyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5,13-triol

C57H62O5 — CID 159030416

IUPAC(2R,4R,5R,7S)-2-benzyl-13-methyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5-diol;(2R,4R,5R,7S)-2-benzyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5,13-triol
SMILESCc1ccc2c(c1)CCC[C@H]1C[C@@](O)(c3ccccc3)[C@H](O)C[C@@]21Cc1ccccc1.Oc1ccc2c(c1)CCC[C@H]1C[C@@](O)(c3ccccc3)[C@H](O)C[C@@]21Cc1ccccc1
InChIInChI=1S/C29H32O2.C28H30O3/c1-21-15-16-26-23(17-21)11-8-14-25-19-29(31,24-12-6-3-7-13-24)27(30)20-28(25,26)18-22-9-4-2-5-10-22;29-24-14-15-25-21(16-24)10-7-13-23-18-28(31,22-11-5-2-6-12-22)26(30)19-27(23,25)17-20-8-3-1-4-9-20/h2-7,9-10,12-13,15-17,25,27,30-31H,8,11,14,18-20H2,1H3;1-6,8-9,11-12,14-16,23,26,29-31H,7,10,13,17-19H2/t25-,27+,28+,29+;23-,26+,27+,28+/m00/s1
InChIKeyJUUVRUZZGBUOFD-DOMHOOGRSA-N
MW827.12 g/mol
LogP10.34
Rot. Bonds6

About (2R,4R,5R,7S)-2-benzyl-13-methyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5-diol;(2R,4R,5R,7S)-2-benzyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5,13-triol

(2R,4R,5R,7S)-2-benzyl-13-methyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5-diol;(2R,4R,5R,7S)-2-benzyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5,13-triol (PubChem CID 159030416) has the molecular formula C57H62O5 and a molecular weight of 827.12 g/mol. Its IUPAC name is (2R,4R,5R,7S)-2-benzyl-13-methyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5-diol;(2R,4R,5R,7S)-2-benzyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5,13-triol.

Molecular Properties

Compound Name(2R,4R,5R,7S)-2-benzyl-13-methyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5-diol;(2R,4R,5R,7S)-2-benzyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5,13-triol
PubChem CID159030416
Molecular FormulaC57H62O5
Molecular Weight827.12 g/mol
Exact Mass826.46
IUPAC Name(2R,4R,5R,7S)-2-benzyl-13-methyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5-diol;(2R,4R,5R,7S)-2-benzyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5,13-triol
SMILESCc1ccc2c(c1)CCC[C@H]1C[C@@](O)(c3ccccc3)[C@H](O)C[C@@]21Cc1ccccc1.Oc1ccc2c(c1)CCC[C@H]1C[C@@](O)(c3ccccc3)[C@H](O)C[C@@]21Cc1ccccc1
InChIInChI=1S/C29H32O2.C28H30O3/c1-21-15-16-26-23(17-21)11-8-14-25-19-29(31,24-12-6-3-7-13-24)27(30)20-28(25,26)18-22-9-4-2-5-10-22;29-24-14-15-25-21(16-24)10-7-13-23-18-28(31,22-11-5-2-6-12-22)26(30)19-27(23,25)17-20-8-3-1-4-9-20/h2-7,9-10,12-13,15-17,25,27,30-31H,8,11,14,18-20H2,1H3;1-6,8-9,11-12,14-16,23,26,29-31H,7,10,13,17-19H2/t25-,27+,28+,29+;23-,26+,27+,28+/m00/s1
InChIKeyJUUVRUZZGBUOFD-DOMHOOGRSA-N
XLogP10.34
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.12
LogP ≤ 510.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2R,4R,5R,7S)-2-benzyl-13-methyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5-diol;(2R,4R,5R,7S)-2-benzyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5,13-triol with MolForge

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Related Compounds

(1S,11R,13S,14S)-1-benzyl-13,14-dihydroxy-N-(2-methyl-3-pyridinyl)-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1R,11S,13R,14R)-1-benzyl-13,14-dihydroxy-N-(2-methyl-3-pyridinyl)-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 131740524
(4aS,10aR)-4a-benzyl-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
CID 68580774
(2R,3S,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol;(2R,3R,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol
CID 158477159
(3S,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol
CID 163431071
(2R,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile
CID 87504750
(3S,4aR,10aR)-2-(3-chloro-5-fluorophenyl)-4a-ethyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol
CID 142848180
(2R,3R,4aR,10aR)-2-benzyl-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
CID 58742309
(1R,11S,13R,14R)-1-ethyl-13,14-dihydroxy-N-(2-methyl-3-pyridinyl)-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 66549171
(2S,5R,7S)-2-benzyl-5-ethyl-13-methyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-ol;methyl (1R,11R,13S)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate;methyl (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate
CID 160671235
4b-[(4-hydroxyphenyl)methyl]-6,7,8,8a,9,10-hexahydro-5H-phenanthren-2-ol
CID 22747819
(2S,3S,4aR,10aR)-4a-ethyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol
CID 58742319
(2R,3S,4aR,10aR)-4a-ethyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol
CID 68830974

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,7S)-2-benzyl-13-methyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5-diol;(2R,4R,5R,7S)-2-benzyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5,13-triol?
The IUPAC name of (2R,4R,5R,7S)-2-benzyl-13-methyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5-diol;(2R,4R,5R,7S)-2-benzyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5,13-triol (CID 159030416) is (2R,4R,5R,7S)-2-benzyl-13-methyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5-diol;(2R,4R,5R,7S)-2-benzyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5,13-triol.
What is the SMILES notation for (2R,4R,5R,7S)-2-benzyl-13-methyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5-diol;(2R,4R,5R,7S)-2-benzyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5,13-triol?
The canonical SMILES for (2R,4R,5R,7S)-2-benzyl-13-methyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5-diol;(2R,4R,5R,7S)-2-benzyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5,13-triol is Cc1ccc2c(c1)CCC[C@H]1C[C@@](O)(c3ccccc3)[C@H](O)C[C@@]21Cc1ccccc1.Oc1ccc2c(c1)CCC[C@H]1C[C@@](O)(c3ccccc3)[C@H](O)C[C@@]21Cc1ccccc1.
What is the InChIKey of (2R,4R,5R,7S)-2-benzyl-13-methyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5-diol;(2R,4R,5R,7S)-2-benzyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5,13-triol?
The InChIKey is JUUVRUZZGBUOFD-DOMHOOGRSA-N. The full InChI is InChI=1S/C29H32O2.C28H30O3/c1-21-15-16-26-23(17-21)11-8-14-25-19-29(31,24-12-6-3-7-13-24)27(30)20-28(25,26)18-22-9-4-2-5-10-22;29-24-14-15-25-21(16-24)10-7-13-23-18-28(31,22-11-5-2-6-12-22)26(30)19-27(23,25)17-20-8-3-1-4-9-20/h2-7,9-10,12-13,15-17,25,27,30-31H,8,11,14,18-20H2,1H3;1-6,8-9,11-12,14-16,23,26,29-31H,7,10,13,17-19H2/t25-,27+,28+,29+;23-,26+,27+,28+/m00/s1.
What are the key properties of (2R,4R,5R,7S)-2-benzyl-13-methyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5-diol;(2R,4R,5R,7S)-2-benzyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5,13-triol?
(2R,4R,5R,7S)-2-benzyl-13-methyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5-diol;(2R,4R,5R,7S)-2-benzyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5,13-triol has a molecular weight of 827.12 g/mol, XLogP of 10.34, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,7S)-2-benzyl-13-methyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5-diol;(2R,4R,5R,7S)-2-benzyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5,13-triol is sourced from PubChem (CID 159030416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).