(6aS,6bS,9S,11aS,11bR)-9-[(2S,3R,5S)-2,5-dimethylpiperidin-3-yl]oxy-9-ethyl-10,11b-dimethyl-1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluoren-3-one

C28H43NO2 — CID 134444453

IUPAC(6aS,6bS,9S,11aS,11bR)-9-[(2S,3R,5S)-2,5-dimethylpiperidin-3-yl]oxy-9-ethyl-10,11b-dimethyl-1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluoren-3-one
SMILESCC[C@]1(O[C@@H]2C[C@H](C)CN[C@H]2C)CC[C@@H]2C(=C1C)C[C@H]1[C@H]2CCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C28H43NO2/c1-6-28(31-26-13-17(2)16-29-19(26)4)12-10-22-23-8-7-20-14-21(30)9-11-27(20,5)25(23)15-24(22)18(28)3/h14,17,19,22-23,25-26,29H,6-13,15-16H2,1-5H3/t17-,19-,22-,23-,25-,26+,27-,28-/m0/s1
InChIKeyQRNHDPKXRXZPTF-RWHCOFTDSA-N
MW425.66 g/mol
LogP5.99
Rot. Bonds3

About (6aS,6bS,9S,11aS,11bR)-9-[(2S,3R,5S)-2,5-dimethylpiperidin-3-yl]oxy-9-ethyl-10,11b-dimethyl-1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluoren-3-one

(6aS,6bS,9S,11aS,11bR)-9-[(2S,3R,5S)-2,5-dimethylpiperidin-3-yl]oxy-9-ethyl-10,11b-dimethyl-1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluoren-3-one (PubChem CID 134444453) has the molecular formula C28H43NO2 and a molecular weight of 425.66 g/mol. Its IUPAC name is (6aS,6bS,9S,11aS,11bR)-9-[(2S,3R,5S)-2,5-dimethylpiperidin-3-yl]oxy-9-ethyl-10,11b-dimethyl-1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluoren-3-one.

Molecular Properties

Compound Name(6aS,6bS,9S,11aS,11bR)-9-[(2S,3R,5S)-2,5-dimethylpiperidin-3-yl]oxy-9-ethyl-10,11b-dimethyl-1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluoren-3-one
PubChem CID134444453
Molecular FormulaC28H43NO2
Molecular Weight425.66 g/mol
Exact Mass425.33
IUPAC Name(6aS,6bS,9S,11aS,11bR)-9-[(2S,3R,5S)-2,5-dimethylpiperidin-3-yl]oxy-9-ethyl-10,11b-dimethyl-1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluoren-3-one
SMILESCC[C@]1(O[C@@H]2C[C@H](C)CN[C@H]2C)CC[C@@H]2C(=C1C)C[C@H]1[C@H]2CCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C28H43NO2/c1-6-28(31-26-13-17(2)16-29-19(26)4)12-10-22-23-8-7-20-14-21(30)9-11-27(20,5)25(23)15-24(22)18(28)3/h14,17,19,22-23,25-26,29H,6-13,15-16H2,1-5H3/t17-,19-,22-,23-,25-,26+,27-,28-/m0/s1
InChIKeyQRNHDPKXRXZPTF-RWHCOFTDSA-N
XLogP5.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.66
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6aS,6bS,9S,11aS,11bR)-9-[(2S,3R,5S)-2,5-dimethylpiperidin-3-yl]oxy-9-ethyl-10,11b-dimethyl-1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluoren-3-one with MolForge

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Related Compounds

(3'R,6'S,6bS,7'aR,9R,11aS)-3',6',10,11b-tetramethylspiro[1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one
CID 163964943
(3'R,3'aS,6aS,6bS,7'aR,9S,12aS,12bR)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one
CID 68736491
(8S,9R,10R,13R,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 57440560
(6S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one
CID 54069337
4'-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
CID 73019899
(3'R,3'aS,6'S,6bS,7'aR,9S,12aS,12bR)-4'-[2-(2-methoxyethoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
CID 58885148
(8S,9S,10R,13S,14S,16R,17R)-17-ethyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 69232409
(8R,9R,10R,13S,14R,16R,17R)-17-ethyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162890922
(10R)-10,17-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 135018372
(3'R,3'aS,6'S,6aS,6bS,9S,12aS,12bR)-4'-hydroxy-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
CID 118983934
(3'R,3'aS,6'S,6aS,6bS,12aS,12bR)-4'-hydroxy-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
CID 143196290
(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
CID 58885118

Frequently Asked Questions

What is the IUPAC name of (6aS,6bS,9S,11aS,11bR)-9-[(2S,3R,5S)-2,5-dimethylpiperidin-3-yl]oxy-9-ethyl-10,11b-dimethyl-1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluoren-3-one?
The IUPAC name of (6aS,6bS,9S,11aS,11bR)-9-[(2S,3R,5S)-2,5-dimethylpiperidin-3-yl]oxy-9-ethyl-10,11b-dimethyl-1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluoren-3-one (CID 134444453) is (6aS,6bS,9S,11aS,11bR)-9-[(2S,3R,5S)-2,5-dimethylpiperidin-3-yl]oxy-9-ethyl-10,11b-dimethyl-1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluoren-3-one.
What is the SMILES notation for (6aS,6bS,9S,11aS,11bR)-9-[(2S,3R,5S)-2,5-dimethylpiperidin-3-yl]oxy-9-ethyl-10,11b-dimethyl-1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluoren-3-one?
The canonical SMILES for (6aS,6bS,9S,11aS,11bR)-9-[(2S,3R,5S)-2,5-dimethylpiperidin-3-yl]oxy-9-ethyl-10,11b-dimethyl-1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluoren-3-one is CC[C@]1(O[C@@H]2C[C@H](C)CN[C@H]2C)CC[C@@H]2C(=C1C)C[C@H]1[C@H]2CCC2=CC(=O)CC[C@@]21C.
What is the InChIKey of (6aS,6bS,9S,11aS,11bR)-9-[(2S,3R,5S)-2,5-dimethylpiperidin-3-yl]oxy-9-ethyl-10,11b-dimethyl-1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluoren-3-one?
The InChIKey is QRNHDPKXRXZPTF-RWHCOFTDSA-N. The full InChI is InChI=1S/C28H43NO2/c1-6-28(31-26-13-17(2)16-29-19(26)4)12-10-22-23-8-7-20-14-21(30)9-11-27(20,5)25(23)15-24(22)18(28)3/h14,17,19,22-23,25-26,29H,6-13,15-16H2,1-5H3/t17-,19-,22-,23-,25-,26+,27-,28-/m0/s1.
What are the key properties of (6aS,6bS,9S,11aS,11bR)-9-[(2S,3R,5S)-2,5-dimethylpiperidin-3-yl]oxy-9-ethyl-10,11b-dimethyl-1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluoren-3-one?
(6aS,6bS,9S,11aS,11bR)-9-[(2S,3R,5S)-2,5-dimethylpiperidin-3-yl]oxy-9-ethyl-10,11b-dimethyl-1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluoren-3-one has a molecular weight of 425.66 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,6bS,9S,11aS,11bR)-9-[(2S,3R,5S)-2,5-dimethylpiperidin-3-yl]oxy-9-ethyl-10,11b-dimethyl-1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluoren-3-one is sourced from PubChem (CID 134444453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).