1-[(3S,3aS,5aR,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-3-(4-fluorophenyl)propan-1-one

C29H41FO2 — CID 155415601

IUPAC1-[(3S,3aS,5aR,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-3-(4-fluorophenyl)propan-1-one
SMILESCCCC[C@H](O)CC1=CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)CCc4ccc(F)cc4)CC[C@@H]23)C1
InChIInChI=1S/C29H41FO2/c1-3-4-5-24(31)19-21-8-12-25-22(18-21)16-17-29(2)26(25)13-14-27(29)28(32)15-9-20-6-10-23(30)11-7-20/h6-8,10-11,22,24-27,31H,3-5,9,12-19H2,1-2H3/t22-,24+,25-,26+,27-,29+/m1/s1
InChIKeyRULKNCSDSNANMT-SPJHJIIVSA-N
MW440.64 g/mol
LogP7.05
Rot. Bonds9

About 1-[(3S,3aS,5aR,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-3-(4-fluorophenyl)propan-1-one

1-[(3S,3aS,5aR,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-3-(4-fluorophenyl)propan-1-one (PubChem CID 155415601) has the molecular formula C29H41FO2 and a molecular weight of 440.64 g/mol. Its IUPAC name is 1-[(3S,3aS,5aR,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-3-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,3aS,5aR,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-3-(4-fluorophenyl)propan-1-one
PubChem CID155415601
Molecular FormulaC29H41FO2
Molecular Weight440.64 g/mol
Exact Mass440.31
IUPAC Name1-[(3S,3aS,5aR,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-3-(4-fluorophenyl)propan-1-one
SMILESCCCC[C@H](O)CC1=CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)CCc4ccc(F)cc4)CC[C@@H]23)C1
InChIInChI=1S/C29H41FO2/c1-3-4-5-24(31)19-21-8-12-25-22(18-21)16-17-29(2)26(25)13-14-27(29)28(32)15-9-20-6-10-23(30)11-7-20/h6-8,10-11,22,24-27,31H,3-5,9,12-19H2,1-2H3/t22-,24+,25-,26+,27-,29+/m1/s1
InChIKeyRULKNCSDSNANMT-SPJHJIIVSA-N
XLogP7.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.64
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,5aR,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-3-(4-fluorophenyl)propan-1-one?
The IUPAC name of 1-[(3S,3aS,5aR,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-3-(4-fluorophenyl)propan-1-one (CID 155415601) is 1-[(3S,3aS,5aR,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-3-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[(3S,3aS,5aR,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-3-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[(3S,3aS,5aR,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-3-(4-fluorophenyl)propan-1-one is CCCC[C@H](O)CC1=CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)CCc4ccc(F)cc4)CC[C@@H]23)C1.
What is the InChIKey of 1-[(3S,3aS,5aR,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-3-(4-fluorophenyl)propan-1-one?
The InChIKey is RULKNCSDSNANMT-SPJHJIIVSA-N. The full InChI is InChI=1S/C29H41FO2/c1-3-4-5-24(31)19-21-8-12-25-22(18-21)16-17-29(2)26(25)13-14-27(29)28(32)15-9-20-6-10-23(30)11-7-20/h6-8,10-11,22,24-27,31H,3-5,9,12-19H2,1-2H3/t22-,24+,25-,26+,27-,29+/m1/s1.
What are the key properties of 1-[(3S,3aS,5aR,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-3-(4-fluorophenyl)propan-1-one?
1-[(3S,3aS,5aR,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-3-(4-fluorophenyl)propan-1-one has a molecular weight of 440.64 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,5aR,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-3-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 155415601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).