3-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2,6-dimethoxy-5-propan-2-yloxy-9,10-dihydrophenanthrene

C35H38O6S — CID 135027035

IUPAC3-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2,6-dimethoxy-5-propan-2-yloxy-9,10-dihydrophenanthrene
SMILESCOc1ccc(-c2cc3c(cc2OC)CCc2ccc(OC)c(OC(C)C)c2-3)c(CCCS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C35H38O6S/c1-23(2)41-35-32(39-4)18-15-24-13-14-26-21-33(40-5)31(22-30(26)34(24)35)29-17-16-27(38-3)20-25(29)10-9-19-42(36,37)28-11-7-6-8-12-28/h6-8,11-12,15-18,20-23H,9-10,13-14,19H2,1-5H3
InChIKeyHMFCKEZCHYDQAV-UHFFFAOYSA-N
MW586.75 g/mol
LogP7.34
Rot. Bonds11

About 3-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2,6-dimethoxy-5-propan-2-yloxy-9,10-dihydrophenanthrene

3-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2,6-dimethoxy-5-propan-2-yloxy-9,10-dihydrophenanthrene (PubChem CID 135027035) has the molecular formula C35H38O6S and a molecular weight of 586.75 g/mol. Its IUPAC name is 3-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2,6-dimethoxy-5-propan-2-yloxy-9,10-dihydrophenanthrene.

Molecular Properties

Compound Name3-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2,6-dimethoxy-5-propan-2-yloxy-9,10-dihydrophenanthrene
PubChem CID135027035
Molecular FormulaC35H38O6S
Molecular Weight586.75 g/mol
Exact Mass586.24
IUPAC Name3-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2,6-dimethoxy-5-propan-2-yloxy-9,10-dihydrophenanthrene
SMILESCOc1ccc(-c2cc3c(cc2OC)CCc2ccc(OC)c(OC(C)C)c2-3)c(CCCS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C35H38O6S/c1-23(2)41-35-32(39-4)18-15-24-13-14-26-21-33(40-5)31(22-30(26)34(24)35)29-17-16-27(38-3)20-25(29)10-9-19-42(36,37)28-11-7-6-8-12-28/h6-8,11-12,15-18,20-23H,9-10,13-14,19H2,1-5H3
InChIKeyHMFCKEZCHYDQAV-UHFFFAOYSA-N
XLogP7.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.75
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2,6-dimethoxy-5-propan-2-yloxy-9,10-dihydrophenanthrene?
The IUPAC name of 3-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2,6-dimethoxy-5-propan-2-yloxy-9,10-dihydrophenanthrene (CID 135027035) is 3-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2,6-dimethoxy-5-propan-2-yloxy-9,10-dihydrophenanthrene.
What is the SMILES notation for 3-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2,6-dimethoxy-5-propan-2-yloxy-9,10-dihydrophenanthrene?
The canonical SMILES for 3-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2,6-dimethoxy-5-propan-2-yloxy-9,10-dihydrophenanthrene is COc1ccc(-c2cc3c(cc2OC)CCc2ccc(OC)c(OC(C)C)c2-3)c(CCCS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2,6-dimethoxy-5-propan-2-yloxy-9,10-dihydrophenanthrene?
The InChIKey is HMFCKEZCHYDQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38O6S/c1-23(2)41-35-32(39-4)18-15-24-13-14-26-21-33(40-5)31(22-30(26)34(24)35)29-17-16-27(38-3)20-25(29)10-9-19-42(36,37)28-11-7-6-8-12-28/h6-8,11-12,15-18,20-23H,9-10,13-14,19H2,1-5H3.
What are the key properties of 3-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2,6-dimethoxy-5-propan-2-yloxy-9,10-dihydrophenanthrene?
3-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2,6-dimethoxy-5-propan-2-yloxy-9,10-dihydrophenanthrene has a molecular weight of 586.75 g/mol, XLogP of 7.34, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2,6-dimethoxy-5-propan-2-yloxy-9,10-dihydrophenanthrene is sourced from PubChem (CID 135027035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).