3,10-dihydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-1,2,3,4,4a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one

C28H45NO4 — CID 162920421

IUPAC3,10-dihydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-1,2,3,4,4a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one
SMILESCC1CC(O)C(C(C)C2CCC3C4=CC(=O)C5CC(O)CCC5(C)C4CC3C2(C)O)N(C)C1
InChIInChI=1S/C28H45NO4/c1-15-10-25(32)26(29(5)14-15)16(2)20-7-6-18-19-12-24(31)23-11-17(30)8-9-27(23,3)21(19)13-22(18)28(20,4)33/h12,15-18,20-23,25-26,30,32-33H,6-11,13-14H2,1-5H3
InChIKeyWXNFDGXJCBQIFD-UHFFFAOYSA-N
MW459.67 g/mol
LogP3.41
Rot. Bonds2

About 3,10-dihydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-1,2,3,4,4a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one

3,10-dihydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-1,2,3,4,4a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one (PubChem CID 162920421) has the molecular formula C28H45NO4 and a molecular weight of 459.67 g/mol. Its IUPAC name is 3,10-dihydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-1,2,3,4,4a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one.

Molecular Properties

Compound Name3,10-dihydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-1,2,3,4,4a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one
PubChem CID162920421
Molecular FormulaC28H45NO4
Molecular Weight459.67 g/mol
Exact Mass459.33
IUPAC Name3,10-dihydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-1,2,3,4,4a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one
SMILESCC1CC(O)C(C(C)C2CCC3C4=CC(=O)C5CC(O)CCC5(C)C4CC3C2(C)O)N(C)C1
InChIInChI=1S/C28H45NO4/c1-15-10-25(32)26(29(5)14-15)16(2)20-7-6-18-19-12-24(31)23-11-17(30)8-9-27(23,3)21(19)13-22(18)28(20,4)33/h12,15-18,20-23,25-26,30,32-33H,6-11,13-14H2,1-5H3
InChIKeyWXNFDGXJCBQIFD-UHFFFAOYSA-N
XLogP3.41
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.67
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3,10-dihydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-1,2,3,4,4a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one with MolForge

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Related Compounds

Puqienine B
CID 11419389
(3S,4aS,6aS,6bR,9S,10aR,11aR,11bR)-9-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo[a]fluoren-5-one
CID 639687
Impranine
CID 12111955
3,10-Dihydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-1,2,3,4,4a,6,6a,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one
CID 163021168
US20230340011, Example 106.
CID 169312085
US20230340011, Example 158.
CID 169312132
US20230340011, Example 105.
CID 169312451
(3S,4aS,6aR,6bS,9S,11aS,11bR)-3-hydroxy-9-[(1R)-1-[(2R,3R,5R)-3-hydroxy-1,5-dimethylpiperidin-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 162861826
9-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one
CID 162922853
(3S,4aS,6aR,6bS,9S,11aS,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one
CID 162922854
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
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

Frequently Asked Questions

What is the IUPAC name of 3,10-dihydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-1,2,3,4,4a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one?
The IUPAC name of 3,10-dihydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-1,2,3,4,4a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one (CID 162920421) is 3,10-dihydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-1,2,3,4,4a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one.
What is the SMILES notation for 3,10-dihydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-1,2,3,4,4a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one?
The canonical SMILES for 3,10-dihydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-1,2,3,4,4a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one is CC1CC(O)C(C(C)C2CCC3C4=CC(=O)C5CC(O)CCC5(C)C4CC3C2(C)O)N(C)C1.
What is the InChIKey of 3,10-dihydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-1,2,3,4,4a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one?
The InChIKey is WXNFDGXJCBQIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NO4/c1-15-10-25(32)26(29(5)14-15)16(2)20-7-6-18-19-12-24(31)23-11-17(30)8-9-27(23,3)21(19)13-22(18)28(20,4)33/h12,15-18,20-23,25-26,30,32-33H,6-11,13-14H2,1-5H3.
What are the key properties of 3,10-dihydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-1,2,3,4,4a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one?
3,10-dihydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-1,2,3,4,4a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one has a molecular weight of 459.67 g/mol, XLogP of 3.41, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dihydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-1,2,3,4,4a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one is sourced from PubChem (CID 162920421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).