(3S,3'R,6'S,6aS,6bS,7'aR,9S,11aS,11bS)-3-hydroxy-3',6',11b-trimethylspiro[1,2,3,4,4a,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

C26H37NO3 — CID 131801338

IUPAC(3S,3'R,6'S,6aS,6bS,7'aR,9S,11aS,11bS)-3-hydroxy-3',6',11b-trimethylspiro[1,2,3,4,4a,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
SMILESC[C@@H]1CNC2[C@@H](C)[C@]3(C=C4C(=O)[C@H]5[C@@H](C=CC6C[C@@H](O)CC[C@@]65C)[C@@H]4CC3)O[C@@H]2C1
InChIInChI=1S/C26H37NO3/c1-14-10-21-23(27-13-14)15(2)26(30-21)9-7-18-19-5-4-16-11-17(28)6-8-25(16,3)22(19)24(29)20(18)12-26/h4-5,12,14-19,21-23,27-28H,6-11,13H2,1-3H3/t14-,15+,16?,17-,18-,19-,21+,22+,23?,25-,26-/m0/s1
InChIKeyOVOFSCKECHRRQK-JMQPGSHFSA-N
MW411.59 g/mol
LogP3.65
Rot. Bonds

About (3S,3'R,6'S,6aS,6bS,7'aR,9S,11aS,11bS)-3-hydroxy-3',6',11b-trimethylspiro[1,2,3,4,4a,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

(3S,3'R,6'S,6aS,6bS,7'aR,9S,11aS,11bS)-3-hydroxy-3',6',11b-trimethylspiro[1,2,3,4,4a,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 (PubChem CID 131801338) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is (3S,3'R,6'S,6aS,6bS,7'aR,9S,11aS,11bS)-3-hydroxy-3',6',11b-trimethylspiro[1,2,3,4,4a,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.

Molecular Properties

Compound Name(3S,3'R,6'S,6aS,6bS,7'aR,9S,11aS,11bS)-3-hydroxy-3',6',11b-trimethylspiro[1,2,3,4,4a,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
PubChem CID131801338
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Name(3S,3'R,6'S,6aS,6bS,7'aR,9S,11aS,11bS)-3-hydroxy-3',6',11b-trimethylspiro[1,2,3,4,4a,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
SMILESC[C@@H]1CNC2[C@@H](C)[C@]3(C=C4C(=O)[C@H]5[C@@H](C=CC6C[C@@H](O)CC[C@@]65C)[C@@H]4CC3)O[C@@H]2C1
InChIInChI=1S/C26H37NO3/c1-14-10-21-23(27-13-14)15(2)26(30-21)9-7-18-19-5-4-16-11-17(28)6-8-25(16,3)22(19)24(29)20(18)12-26/h4-5,12,14-19,21-23,27-28H,6-11,13H2,1-3H3/t14-,15+,16?,17-,18-,19-,21+,22+,23?,25-,26-/m0/s1
InChIKeyOVOFSCKECHRRQK-JMQPGSHFSA-N
XLogP3.65
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3'R,6'S,6aS,6bS,7'aR,9S,11aS,11bS)-3-hydroxy-3',6',11b-trimethylspiro[1,2,3,4,4a,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 with MolForge

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Related Compounds

(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,3'R,3'aS,4aS,6'R,6aS,6bS,7'aR,9R,11S,11aS,11bS)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one
CID 162931229
(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,10R,10aS,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,10,10a,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
CID 3032762
(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
bis((3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3,3',6',11,12b-pentamethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]);N-[2-[(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]acetamide;(3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol
CID 157115302
(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
3',6',10,11b-tetramethyl-3-[4,5,6-trihydroxy-3-(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 3768167
(3R,3'S,3'aR,6'S,6aS,6bR,7'aS,9S,11aR,11bR)-3',6',10,11b-tetramethyl-3-[(2S,3R,4S,5S,6R)-4,5,6-trihydroxy-3-(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 93473861
(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,5,6,6a,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 23651112

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,6'S,6aS,6bS,7'aR,9S,11aS,11bS)-3-hydroxy-3',6',11b-trimethylspiro[1,2,3,4,4a,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?
The IUPAC name of (3S,3'R,6'S,6aS,6bS,7'aR,9S,11aS,11bS)-3-hydroxy-3',6',11b-trimethylspiro[1,2,3,4,4a,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 131801338) is (3S,3'R,6'S,6aS,6bS,7'aR,9S,11aS,11bS)-3-hydroxy-3',6',11b-trimethylspiro[1,2,3,4,4a,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.
What is the SMILES notation for (3S,3'R,6'S,6aS,6bS,7'aR,9S,11aS,11bS)-3-hydroxy-3',6',11b-trimethylspiro[1,2,3,4,4a,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?
The canonical SMILES for (3S,3'R,6'S,6aS,6bS,7'aR,9S,11aS,11bS)-3-hydroxy-3',6',11b-trimethylspiro[1,2,3,4,4a,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 is C[C@@H]1CNC2[C@@H](C)[C@]3(C=C4C(=O)[C@H]5[C@@H](C=CC6C[C@@H](O)CC[C@@]65C)[C@@H]4CC3)O[C@@H]2C1.
What is the InChIKey of (3S,3'R,6'S,6aS,6bS,7'aR,9S,11aS,11bS)-3-hydroxy-3',6',11b-trimethylspiro[1,2,3,4,4a,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?
The InChIKey is OVOFSCKECHRRQK-JMQPGSHFSA-N. The full InChI is InChI=1S/C26H37NO3/c1-14-10-21-23(27-13-14)15(2)26(30-21)9-7-18-19-5-4-16-11-17(28)6-8-25(16,3)22(19)24(29)20(18)12-26/h4-5,12,14-19,21-23,27-28H,6-11,13H2,1-3H3/t14-,15+,16?,17-,18-,19-,21+,22+,23?,25-,26-/m0/s1.
What are the key properties of (3S,3'R,6'S,6aS,6bS,7'aR,9S,11aS,11bS)-3-hydroxy-3',6',11b-trimethylspiro[1,2,3,4,4a,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?
(3S,3'R,6'S,6aS,6bS,7'aR,9S,11aS,11bS)-3-hydroxy-3',6',11b-trimethylspiro[1,2,3,4,4a,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 has a molecular weight of 411.59 g/mol, XLogP of 3.65, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,6'S,6aS,6bS,7'aR,9S,11aS,11bS)-3-hydroxy-3',6',11b-trimethylspiro[1,2,3,4,4a,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 is sourced from PubChem (CID 131801338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).