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

C27H41NO2 — CID 4677797

IUPAC2-[1-(3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-3-ol
SMILESCC1=C(C(C)C2NCC(C)CC2O)CCC2C1=CC1C2CC=C2CC(O)CCC21C
InChIInChI=1S/C27H41NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,13,15,17,19,21-22,24-26,28-30H,6-12,14H2,1-4H3
InChIKeyMNUNKCHZNVYRDJ-UHFFFAOYSA-N
MW411.63 g/mol
LogP4.76
Rot. Bonds2

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

2-[1-(3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-3-ol (PubChem CID 4677797) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is 2-[1-(3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-3-ol.

Molecular Properties

Compound Name2-[1-(3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-3-ol
PubChem CID4677797
Molecular FormulaC27H41NO2
Molecular Weight411.63 g/mol
Exact Mass411.31
IUPAC Name2-[1-(3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-3-ol
SMILESCC1=C(C(C)C2NCC(C)CC2O)CCC2C1=CC1C2CC=C2CC(O)CCC21C
InChIInChI=1S/C27H41NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,13,15,17,19,21-22,24-26,28-30H,6-12,14H2,1-4H3
InChIKeyMNUNKCHZNVYRDJ-UHFFFAOYSA-N
XLogP4.76
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.63
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-(3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-3-ol with MolForge

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Related Compounds

(3S,5R)-2-[(1R)-1-[(3S,6aR,11aR,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methylpiperidin-3-ol
CID 24867565
(3R,3'R,3'aR,6'S,6aR,6bS,7'aR,9R,11aR,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
CID 124750349
(3'R,7'aR,9R)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
CID 16760526
(3R,3'S,3'aR,6'S,6aS,6bR,7'aS,9S,11aR,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
CID 11891246
(3S,4S,5S,8S,10R,12S,14S,15S,20S,23R,24S)-2,4,8,23-tetramethyl-11-oxa-6-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,17-dien-20-ol
CID 98051240
(3S,8R,9S,10R,12S,13S,14R,16R,17S)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
CID 163097420
(3S,3'R,3'aS,6bS,9R,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol
CID 134852210
(3'R,3'aS,6'S,7'aS,9R)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol
CID 172897585
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 22215372
(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,10R,10aS,11S,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,10,10a,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3,11-diol
CID 91871144
(11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,5,6,6a,11,11a-hexahydro-1H-benzo[a]fluoren-3-one
CID 10740178
(3R,10R,13S,16S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 53481647

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-3-ol?
The IUPAC name of 2-[1-(3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-3-ol (CID 4677797) is 2-[1-(3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-3-ol.
What is the SMILES notation for 2-[1-(3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-3-ol?
The canonical SMILES for 2-[1-(3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-3-ol is CC1=C(C(C)C2NCC(C)CC2O)CCC2C1=CC1C2CC=C2CC(O)CCC21C.
What is the InChIKey of 2-[1-(3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-3-ol?
The InChIKey is MNUNKCHZNVYRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,13,15,17,19,21-22,24-26,28-30H,6-12,14H2,1-4H3.
What are the key properties of 2-[1-(3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-3-ol?
2-[1-(3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-3-ol has a molecular weight of 411.63 g/mol, XLogP of 4.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-3-ol is sourced from PubChem (CID 4677797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).