3-hydroxy-9-[1-(3-hydroxy-5-methylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one

C27H43NO3 — CID 163048566

IUPAC3-hydroxy-9-[1-(3-hydroxy-5-methylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one
SMILESCC1=C2CC3C(CC(=O)C4CC(O)CCC43C)C2CCC1C(C)C1NCC(C)CC1O
InChIInChI=1S/C27H43NO3/c1-14-9-25(31)26(28-13-14)16(3)18-5-6-19-20(15(18)2)11-22-21(19)12-24(30)23-10-17(29)7-8-27(22,23)4/h14,16-19,21-23,25-26,28-29,31H,5-13H2,1-4H3
InChIKeyRVCJJKABDDFKNP-UHFFFAOYSA-N
MW429.65 g/mol
LogP4.10
Rot. Bonds2

About 3-hydroxy-9-[1-(3-hydroxy-5-methylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one

3-hydroxy-9-[1-(3-hydroxy-5-methylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one (PubChem CID 163048566) has the molecular formula C27H43NO3 and a molecular weight of 429.65 g/mol. Its IUPAC name is 3-hydroxy-9-[1-(3-hydroxy-5-methylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one.

Molecular Properties

Compound Name3-hydroxy-9-[1-(3-hydroxy-5-methylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one
PubChem CID163048566
Molecular FormulaC27H43NO3
Molecular Weight429.65 g/mol
Exact Mass429.32
IUPAC Name3-hydroxy-9-[1-(3-hydroxy-5-methylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one
SMILESCC1=C2CC3C(CC(=O)C4CC(O)CCC43C)C2CCC1C(C)C1NCC(C)CC1O
InChIInChI=1S/C27H43NO3/c1-14-9-25(31)26(28-13-14)16(3)18-5-6-19-20(15(18)2)11-22-21(19)12-24(30)23-10-17(29)7-8-27(22,23)4/h14,16-19,21-23,25-26,28-29,31H,5-13H2,1-4H3
InChIKeyRVCJJKABDDFKNP-UHFFFAOYSA-N
XLogP4.10
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.65
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-hydroxy-9-[1-(3-hydroxy-5-methylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-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-5-methylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one?
The IUPAC name of 3-hydroxy-9-[1-(3-hydroxy-5-methylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one (CID 163048566) is 3-hydroxy-9-[1-(3-hydroxy-5-methylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one.
What is the SMILES notation for 3-hydroxy-9-[1-(3-hydroxy-5-methylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one?
The canonical SMILES for 3-hydroxy-9-[1-(3-hydroxy-5-methylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one is CC1=C2CC3C(CC(=O)C4CC(O)CCC43C)C2CCC1C(C)C1NCC(C)CC1O.
What is the InChIKey of 3-hydroxy-9-[1-(3-hydroxy-5-methylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one?
The InChIKey is RVCJJKABDDFKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO3/c1-14-9-25(31)26(28-13-14)16(3)18-5-6-19-20(15(18)2)11-22-21(19)12-24(30)23-10-17(29)7-8-27(22,23)4/h14,16-19,21-23,25-26,28-29,31H,5-13H2,1-4H3.
What are the key properties of 3-hydroxy-9-[1-(3-hydroxy-5-methylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one?
3-hydroxy-9-[1-(3-hydroxy-5-methylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one has a molecular weight of 429.65 g/mol, XLogP of 4.10, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-9-[1-(3-hydroxy-5-methylpiperidin-2-yl)ethyl]-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one is sourced from PubChem (CID 163048566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).