3-hydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-5-one

C28H43NO3 — CID 163042108

IUPAC3-hydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-5-one
SMILESCC1CC(O)C(C(C)C2CCC3=C(CC4C3=CC(=O)C3CC(O)CCC34C)C2C)N(C)C1
InChIInChI=1S/C28H43NO3/c1-15-10-26(32)27(29(5)14-15)17(3)19-6-7-20-21(16(19)2)12-23-22(20)13-25(31)24-11-18(30)8-9-28(23,24)4/h13,15-19,23-24,26-27,30,32H,6-12,14H2,1-5H3
InChIKeyIBEOCWMHXLQQTF-UHFFFAOYSA-N
MW441.66 g/mol
LogP4.36
Rot. Bonds2

About 3-hydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-5-one

3-hydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-5-one (PubChem CID 163042108) has the molecular formula C28H43NO3 and a molecular weight of 441.66 g/mol. Its IUPAC name is 3-hydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-5-one.

Molecular Properties

Compound Name3-hydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-5-one
PubChem CID163042108
Molecular FormulaC28H43NO3
Molecular Weight441.66 g/mol
Exact Mass441.32
IUPAC Name3-hydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-5-one
SMILESCC1CC(O)C(C(C)C2CCC3=C(CC4C3=CC(=O)C3CC(O)CCC34C)C2C)N(C)C1
InChIInChI=1S/C28H43NO3/c1-15-10-26(32)27(29(5)14-15)17(3)19-6-7-20-21(16(19)2)12-23-22(20)13-25(31)24-11-18(30)8-9-28(23,24)4/h13,15-19,23-24,26-27,30,32H,6-12,14H2,1-5H3
InChIKeyIBEOCWMHXLQQTF-UHFFFAOYSA-N
XLogP4.36
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.66
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-5-one?
The IUPAC name of 3-hydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-5-one (CID 163042108) is 3-hydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-5-one.
What is the SMILES notation for 3-hydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-5-one?
The canonical SMILES for 3-hydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-5-one is CC1CC(O)C(C(C)C2CCC3=C(CC4C3=CC(=O)C3CC(O)CCC34C)C2C)N(C)C1.
What is the InChIKey of 3-hydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-5-one?
The InChIKey is IBEOCWMHXLQQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO3/c1-15-10-26(32)27(29(5)14-15)17(3)19-6-7-20-21(16(19)2)12-23-22(20)13-25(31)24-11-18(30)8-9-28(23,24)4/h13,15-19,23-24,26-27,30,32H,6-12,14H2,1-5H3.
What are the key properties of 3-hydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-5-one?
3-hydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-5-one has a molecular weight of 441.66 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-5-one is sourced from PubChem (CID 163042108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).