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

C28H45NO4 — CID 163021168

IUPAC3,10-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
SMILESCC1CC(O)C(C(C)C2CC=C3C4CC(=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/h6,15-17,19-23,25-26,30,32-33H,7-14H2,1-5H3
InChIKeyCVNABROKRBTXMA-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,6,6a,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,6,6a,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one (PubChem CID 163021168) 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,6,6a,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,6,6a,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one
PubChem CID163021168
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,6,6a,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one
SMILESCC1CC(O)C(C(C)C2CC=C3C4CC(=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/h6,15-17,19-23,25-26,30,32-33H,7-14H2,1-5H3
InChIKeyCVNABROKRBTXMA-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

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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,6,6a,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,6,6a,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one (CID 163021168) is 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.
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,6,6a,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,6,6a,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one is CC1CC(O)C(C(C)C2CC=C3C4CC(=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,6,6a,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one?
The InChIKey is CVNABROKRBTXMA-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/h6,15-17,19-23,25-26,30,32-33H,7-14H2,1-5H3.
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,6,6a,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,6,6a,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,6,6a,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one is sourced from PubChem (CID 163021168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).