(2R,6R)-1-[(4aS,10aR)-7,8-dihydroxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-4a-yl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one

C35H42O6 — CID 162832531

IUPAC(2R,6R)-1-[(4aS,10aR)-7,8-dihydroxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-4a-yl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one
SMILESCOc1cc(C(CCc2ccccc2)CC(=O)C[C@H](O)C[C@@]23CCCC[C@@H]2CCc2c3ccc(O)c2O)ccc1O
InChIInChI=1S/C35H42O6/c1-41-33-20-25(12-16-31(33)38)24(11-10-23-7-3-2-4-8-23)19-27(36)21-28(37)22-35-18-6-5-9-26(35)13-14-29-30(35)15-17-32(39)34(29)40/h2-4,7-8,12,15-17,20,24,26,28,37-40H,5-6,9-11,13-14,18-19,21-22H2,1H3/t24?,26-,28+,35+/m1/s1
InChIKeyKEGJBMJPAVLXFC-COEAKQMTSA-N
MW558.72 g/mol
LogP6.70
Rot. Bonds11

About (2R,6R)-1-[(4aS,10aR)-7,8-dihydroxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-4a-yl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one

(2R,6R)-1-[(4aS,10aR)-7,8-dihydroxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-4a-yl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one (PubChem CID 162832531) has the molecular formula C35H42O6 and a molecular weight of 558.72 g/mol. Its IUPAC name is (2R,6R)-1-[(4aS,10aR)-7,8-dihydroxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-4a-yl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one.

Molecular Properties

Compound Name(2R,6R)-1-[(4aS,10aR)-7,8-dihydroxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-4a-yl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one
PubChem CID162832531
Molecular FormulaC35H42O6
Molecular Weight558.72 g/mol
Exact Mass558.30
IUPAC Name(2R,6R)-1-[(4aS,10aR)-7,8-dihydroxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-4a-yl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one
SMILESCOc1cc(C(CCc2ccccc2)CC(=O)C[C@H](O)C[C@@]23CCCC[C@@H]2CCc2c3ccc(O)c2O)ccc1O
InChIInChI=1S/C35H42O6/c1-41-33-20-25(12-16-31(33)38)24(11-10-23-7-3-2-4-8-23)19-27(36)21-28(37)22-35-18-6-5-9-26(35)13-14-29-30(35)15-17-32(39)34(29)40/h2-4,7-8,12,15-17,20,24,26,28,37-40H,5-6,9-11,13-14,18-19,21-22H2,1H3/t24?,26-,28+,35+/m1/s1
InChIKeyKEGJBMJPAVLXFC-COEAKQMTSA-N
XLogP6.70
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 56.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-1-[(4aS,10aR)-7,8-dihydroxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-4a-yl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one?
The IUPAC name of (2R,6R)-1-[(4aS,10aR)-7,8-dihydroxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-4a-yl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one (CID 162832531) is (2R,6R)-1-[(4aS,10aR)-7,8-dihydroxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-4a-yl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one.
What is the SMILES notation for (2R,6R)-1-[(4aS,10aR)-7,8-dihydroxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-4a-yl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one?
The canonical SMILES for (2R,6R)-1-[(4aS,10aR)-7,8-dihydroxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-4a-yl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one is COc1cc(C(CCc2ccccc2)CC(=O)C[C@H](O)C[C@@]23CCCC[C@@H]2CCc2c3ccc(O)c2O)ccc1O.
What is the InChIKey of (2R,6R)-1-[(4aS,10aR)-7,8-dihydroxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-4a-yl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one?
The InChIKey is KEGJBMJPAVLXFC-COEAKQMTSA-N. The full InChI is InChI=1S/C35H42O6/c1-41-33-20-25(12-16-31(33)38)24(11-10-23-7-3-2-4-8-23)19-27(36)21-28(37)22-35-18-6-5-9-26(35)13-14-29-30(35)15-17-32(39)34(29)40/h2-4,7-8,12,15-17,20,24,26,28,37-40H,5-6,9-11,13-14,18-19,21-22H2,1H3/t24?,26-,28+,35+/m1/s1.
What are the key properties of (2R,6R)-1-[(4aS,10aR)-7,8-dihydroxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-4a-yl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one?
(2R,6R)-1-[(4aS,10aR)-7,8-dihydroxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-4a-yl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one has a molecular weight of 558.72 g/mol, XLogP of 6.70, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-1-[(4aS,10aR)-7,8-dihydroxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-4a-yl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one is sourced from PubChem (CID 162832531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).