(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

C33H49NO7 — CID 124910812

IUPAC(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
SMILESCc1c([C@H](C)[C@@H]2NC[C@H](C)C[C@H]2O)ccc2c1C[C@@H]1[C@H]2CC=C2C[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@]21C
InChIInChI=1S/C33H49NO7/c1-16-11-26(36)28(34-14-16)18(3)21-7-8-22-23-6-5-19-12-20(9-10-33(19,4)25(23)13-24(22)17(21)2)40-32-31(39)30(38)29(37)27(15-35)41-32/h5,7-8,16,18,20,23,25-32,34-39H,6,9-15H2,1-4H3/t16-,18+,20+,23+,25-,26-,27+,28+,29+,30-,31+,32+,33-/m1/s1
InChIKeyWXQHVBNTINGJJR-BOLIMENNSA-N
MW571.76 g/mol
LogP2.42
Rot. Bonds5

About (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

(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 (PubChem CID 124910812) has the molecular formula C33H49NO7 and a molecular weight of 571.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124910812
Molecular FormulaC33H49NO7
Molecular Weight571.76 g/mol
Exact Mass571.35
IUPAC Name(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
SMILESCc1c([C@H](C)[C@@H]2NC[C@H](C)C[C@H]2O)ccc2c1C[C@@H]1[C@H]2CC=C2C[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@]21C
InChIInChI=1S/C33H49NO7/c1-16-11-26(36)28(34-14-16)18(3)21-7-8-22-23-6-5-19-12-20(9-10-33(19,4)25(23)13-24(22)17(21)2)40-32-31(39)30(38)29(37)27(15-35)41-32/h5,7-8,16,18,20,23,25-32,34-39H,6,9-15H2,1-4H3/t16-,18+,20+,23+,25-,26-,27+,28+,29+,30-,31+,32+,33-/m1/s1
InChIKeyWXQHVBNTINGJJR-BOLIMENNSA-N
XLogP2.42
TPSA131.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.76
LogP ≤ 52.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 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
(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'aS,6'S,6aR,6bS,7'aS,9R,11aS,11bS)-3',6',10,11b-tetramethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[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 124894340
(3R,3'S,3'aS,6'S,6aR,6bR,7'aR,9R,11aR,11bS)-3',6',10,11b-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[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 162914142
(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aR,11bR)-3',6',10,11b-tetramethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[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 124507159
(3'R,3'aS,6'S,6bS,9R,11aS)-3',6',10,11b-tetramethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[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 44661513
(2R,3R,4S,5S,6R)-2-[[(3R,8S,9S,10R,12R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,12-dimethyl-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162982848
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
(3S,13S)-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 144854098
(3S,4S,6R)-2-(hydroxymethyl)-6-[(6R,7S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxyoxane-3,4,5-triol
CID 91133921
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-1-[(3S,8R,9S,10R,13R,17S)-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 100958808

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c([C@H](C)[C@@H]2NC[C@H](C)C[C@H]2O)ccc2c1C[C@@H]1[C@H]2CC=C2C[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@]21C.
What is the InChIKey of (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?
The InChIKey is WXQHVBNTINGJJR-BOLIMENNSA-N. The full InChI is InChI=1S/C33H49NO7/c1-16-11-26(36)28(34-14-16)18(3)21-7-8-22-23-6-5-19-12-20(9-10-33(19,4)25(23)13-24(22)17(21)2)40-32-31(39)30(38)29(37)27(15-35)41-32/h5,7-8,16,18,20,23,25-32,34-39H,6,9-15H2,1-4H3/t16-,18+,20+,23+,25-,26-,27+,28+,29+,30-,31+,32+,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 571.76 g/mol, XLogP of 2.42, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124910812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).