(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

C27H39NO3 — CID 11891246

IUPAC(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
SMILESCC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]2CC[C@@]12O[C@H]1C[C@H](C)CN[C@@H]1[C@@H]2C
InChIInChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16-,18+,19+,20-,21-,23-,24+,26-,27+/m0/s1
InChIKeyCLEXYFLHGFJONT-NMQYVEQASA-N
MW425.61 g/mol
LogP4.18
Rot. Bonds

About (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

(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 (PubChem CID 11891246) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11891246
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Name(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
SMILESCC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]2CC[C@@]12O[C@H]1C[C@H](C)CN[C@@H]1[C@@H]2C
InChIInChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16-,18+,19+,20-,21-,23-,24+,26-,27+/m0/s1
InChIKeyCLEXYFLHGFJONT-NMQYVEQASA-N
XLogP4.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.61
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 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',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',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
(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
(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
(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
(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,11aS,11bR)-4'-[(4-fluorophenyl)methyl]-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one
CID 44540094
(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one
CID 59821877

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]2CC[C@@]12O[C@H]1C[C@H](C)CN[C@@H]1[C@@H]2C.
What is the InChIKey of (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?
The InChIKey is CLEXYFLHGFJONT-NMQYVEQASA-N. The full InChI is InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16-,18+,19+,20-,21-,23-,24+,26-,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 425.61 g/mol, XLogP of 4.18, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11891246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).