(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

C25H39NO3 — CID 146170688

IUPAC(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
SMILESC[C@@H]1CC[C@H]2C(CN3C[C@]4(C)C[C@H]3CC(C)(C)C4)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@@H]31
InChIInChI=1S/C25H39NO3/c1-15-6-7-19-17(12-26-14-23(4)11-16(26)10-22(2,3)13-23)20(27)28-25(19)18(15)8-9-24(5)21(25)29-24/h15-19,21H,6-14H2,1-5H3/t15-,16-,17?,18+,19+,21-,23-,24-,25-/m1/s1
InChIKeySTFFSDASJHIJJV-PUCXFWDSSA-N
MW401.59 g/mol
LogP4.41
Rot. Bonds2

About (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one (PubChem CID 146170688) has the molecular formula C25H39NO3 and a molecular weight of 401.59 g/mol. Its IUPAC name is (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one.

Molecular Properties

Compound Name(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
PubChem CID146170688
Molecular FormulaC25H39NO3
Molecular Weight401.59 g/mol
Exact Mass401.29
IUPAC Name(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
SMILESC[C@@H]1CC[C@H]2C(CN3C[C@]4(C)C[C@H]3CC(C)(C)C4)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@@H]31
InChIInChI=1S/C25H39NO3/c1-15-6-7-19-17(12-26-14-23(4)11-16(26)10-22(2,3)13-23)20(27)28-25(19)18(15)8-9-24(5)21(25)29-24/h15-19,21H,6-14H2,1-5H3/t15-,16-,17?,18+,19+,21-,23-,24-,25-/m1/s1
InChIKeySTFFSDASJHIJJV-PUCXFWDSSA-N
XLogP4.41
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.59
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one with MolForge

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Related Compounds

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CID 16399365
(1aR,1bR,4R,4aS,7R,7aS,9aR)-7,9a-dimethyl-4-((4-methylpiperidin-1-yl)methyl)octahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16399572
(1aR,1bR,4R,4aS,7R,7aS,9aR)-7,9a-dimethyl-4-((3-methylpiperidin-1-yl)methyl)octahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16399988
(1aR,1bR,4R,4aS,7R,7aS,9aR)-4-((3,3-dimethylpiperidin-1-yl)methyl)-7,9a-dimethyloctahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16409055
(1R,3S,4R,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 155899781
5-(1,4-Dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 3832192
2H-Benzo[f]oxireno[2,3-E]benzofuran-8(9H)-one, 9-[(hexahydro-1H-azepin-1-yl)methyl]octahydro-2,5a-dimethyl-
CID 4203792
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CID 3259886
(8,12-Dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-ethyl-dimethylazanium
CID 3777299
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CID 904533
(1R,3S,4R,5R,8R,10R,14R)-5-(azepan-1-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 904565

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
The IUPAC name of (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one (CID 146170688) is (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one.
What is the SMILES notation for (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
The canonical SMILES for (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one is C[C@@H]1CC[C@H]2C(CN3C[C@]4(C)C[C@H]3CC(C)(C)C4)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@@H]31.
What is the InChIKey of (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
The InChIKey is STFFSDASJHIJJV-PUCXFWDSSA-N. The full InChI is InChI=1S/C25H39NO3/c1-15-6-7-19-17(12-26-14-23(4)11-16(26)10-22(2,3)13-23)20(27)28-25(19)18(15)8-9-24(5)21(25)29-24/h15-19,21H,6-14H2,1-5H3/t15-,16-,17?,18+,19+,21-,23-,24-,25-/m1/s1.
What are the key properties of (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one has a molecular weight of 401.59 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one is sourced from PubChem (CID 146170688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).