(9S)-9-(7-hydroxy-2,8-dimethylphenanthren-3-yl)-4,7-dimethyl-5,6,9,10-tetrahydrobenzo[c]phenanthrene-3,8-diol

C36H32O3 — CID 132582283

IUPAC(9S)-9-(7-hydroxy-2,8-dimethylphenanthren-3-yl)-4,7-dimethyl-5,6,9,10-tetrahydrobenzo[c]phenanthrene-3,8-diol
SMILESCc1cc2ccc3c(C)c(O)ccc3c2cc1[C@@H]1CC=Cc2c3c(c(C)c(O)c21)CCc1c-3ccc(O)c1C
InChIInChI=1S/C36H32O3/c1-18-16-22-8-9-23-19(2)32(37)14-12-26(23)31(22)17-30(18)27-6-5-7-29-34-25(21(4)36(39)35(27)29)11-10-24-20(3)33(38)15-13-28(24)34/h5,7-9,12-17,27,37-39H,6,10-11H2,1-4H3/t27-/m0/s1
InChIKeyMPGAYVJJNKGBPE-MHZLTWQESA-N
MW512.65 g/mol
LogP8.66
Rot. Bonds1

About (9S)-9-(7-hydroxy-2,8-dimethylphenanthren-3-yl)-4,7-dimethyl-5,6,9,10-tetrahydrobenzo[c]phenanthrene-3,8-diol

(9S)-9-(7-hydroxy-2,8-dimethylphenanthren-3-yl)-4,7-dimethyl-5,6,9,10-tetrahydrobenzo[c]phenanthrene-3,8-diol (PubChem CID 132582283) has the molecular formula C36H32O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is (9S)-9-(7-hydroxy-2,8-dimethylphenanthren-3-yl)-4,7-dimethyl-5,6,9,10-tetrahydrobenzo[c]phenanthrene-3,8-diol.

Molecular Properties

Compound Name(9S)-9-(7-hydroxy-2,8-dimethylphenanthren-3-yl)-4,7-dimethyl-5,6,9,10-tetrahydrobenzo[c]phenanthrene-3,8-diol
PubChem CID132582283
Molecular FormulaC36H32O3
Molecular Weight512.65 g/mol
Exact Mass512.24
IUPAC Name(9S)-9-(7-hydroxy-2,8-dimethylphenanthren-3-yl)-4,7-dimethyl-5,6,9,10-tetrahydrobenzo[c]phenanthrene-3,8-diol
SMILESCc1cc2ccc3c(C)c(O)ccc3c2cc1[C@@H]1CC=Cc2c3c(c(C)c(O)c21)CCc1c-3ccc(O)c1C
InChIInChI=1S/C36H32O3/c1-18-16-22-8-9-23-19(2)32(37)14-12-26(23)31(22)17-30(18)27-6-5-7-29-34-25(21(4)36(39)35(27)29)11-10-24-20(3)33(38)15-13-28(24)34/h5,7-9,12-17,27,37-39H,6,10-11H2,1-4H3/t27-/m0/s1
InChIKeyMPGAYVJJNKGBPE-MHZLTWQESA-N
XLogP8.66
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 58.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-Phenanthrol
CID 10229
1-Hydroxypyrene
CID 21387
4,4'-Butylidenebis(3-methyl-6-tert-butylphenol)
CID 6815
trans-Ferruginol
CID 442027
Menadiol
CID 10209
(+)-Totarol
CID 92783
3-Methylanthralin
CID 10288
1,8,9-Anthracenetriol
CID 10187
1,1'-Methylenebis(2-naphthalenol)
CID 14187
3-Phenanthrol
CID 95724
1,1-Bis(3-cyclohexyl-4-hydroxyphenyl)cyclohexane
CID 21943953
9-Hydroxybenzo(a)pyrene
CID 28598

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(7-hydroxy-2,8-dimethylphenanthren-3-yl)-4,7-dimethyl-5,6,9,10-tetrahydrobenzo[c]phenanthrene-3,8-diol?
The IUPAC name of (9S)-9-(7-hydroxy-2,8-dimethylphenanthren-3-yl)-4,7-dimethyl-5,6,9,10-tetrahydrobenzo[c]phenanthrene-3,8-diol (CID 132582283) is (9S)-9-(7-hydroxy-2,8-dimethylphenanthren-3-yl)-4,7-dimethyl-5,6,9,10-tetrahydrobenzo[c]phenanthrene-3,8-diol.
What is the SMILES notation for (9S)-9-(7-hydroxy-2,8-dimethylphenanthren-3-yl)-4,7-dimethyl-5,6,9,10-tetrahydrobenzo[c]phenanthrene-3,8-diol?
The canonical SMILES for (9S)-9-(7-hydroxy-2,8-dimethylphenanthren-3-yl)-4,7-dimethyl-5,6,9,10-tetrahydrobenzo[c]phenanthrene-3,8-diol is Cc1cc2ccc3c(C)c(O)ccc3c2cc1[C@@H]1CC=Cc2c3c(c(C)c(O)c21)CCc1c-3ccc(O)c1C.
What is the InChIKey of (9S)-9-(7-hydroxy-2,8-dimethylphenanthren-3-yl)-4,7-dimethyl-5,6,9,10-tetrahydrobenzo[c]phenanthrene-3,8-diol?
The InChIKey is MPGAYVJJNKGBPE-MHZLTWQESA-N. The full InChI is InChI=1S/C36H32O3/c1-18-16-22-8-9-23-19(2)32(37)14-12-26(23)31(22)17-30(18)27-6-5-7-29-34-25(21(4)36(39)35(27)29)11-10-24-20(3)33(38)15-13-28(24)34/h5,7-9,12-17,27,37-39H,6,10-11H2,1-4H3/t27-/m0/s1.
What are the key properties of (9S)-9-(7-hydroxy-2,8-dimethylphenanthren-3-yl)-4,7-dimethyl-5,6,9,10-tetrahydrobenzo[c]phenanthrene-3,8-diol?
(9S)-9-(7-hydroxy-2,8-dimethylphenanthren-3-yl)-4,7-dimethyl-5,6,9,10-tetrahydrobenzo[c]phenanthrene-3,8-diol has a molecular weight of 512.65 g/mol, XLogP of 8.66, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(7-hydroxy-2,8-dimethylphenanthren-3-yl)-4,7-dimethyl-5,6,9,10-tetrahydrobenzo[c]phenanthrene-3,8-diol is sourced from PubChem (CID 132582283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).