(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

C27H39NO2 — CID 24867565

IUPAC(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
SMILESCc1c([C@@H](C)C2NC[C@H](C)C[C@@H]2O)ccc2c1C[C@@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C
InChIInChI=1S/C27H39NO2/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/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19+,22+,24-,25+,26?,27+/m1/s1
InChIKeyMALFODICFSIXPO-RFPSLIQFSA-N
MW409.61 g/mol
LogP4.59
Rot. Bonds2

About (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

(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 (PubChem CID 24867565) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24867565
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC Name(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
SMILESCc1c([C@@H](C)C2NC[C@H](C)C[C@@H]2O)ccc2c1C[C@@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C
InChIInChI=1S/C27H39NO2/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/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19+,22+,24-,25+,26?,27+/m1/s1
InChIKeyMALFODICFSIXPO-RFPSLIQFSA-N
XLogP4.59
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.61
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-2-[(2S,3S,5R)-2-[(1S)-1-[(3R,6aR,11aS,11bS)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methylpiperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162948137
2-[2-[1-(3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162948136
1-hydroxy-2-[1-(3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-3-ol
CID 75045400
(2S,3S,4R,5R,6S)-2-[[(3S,6aR,11aR,11bS)-9-[(1S)-1-[(2S,3R,5R)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124910812
(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
(2S)-2-[(3S,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]propanoic acid
CID 44540368
1-[(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-3-hydroxy-5-methylpiperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 44540272
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
(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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c([C@@H](C)C2NC[C@H](C)C[C@@H]2O)ccc2c1C[C@@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C.
What is the InChIKey of (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?
The InChIKey is MALFODICFSIXPO-RFPSLIQFSA-N. The full InChI is InChI=1S/C27H39NO2/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/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19+,22+,24-,25+,26?,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 409.61 g/mol, XLogP of 4.59, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24867565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).