4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-yl-4-sulfanylidenebutan-1-one

C27H35NO3S — CID 21037963

IUPAC4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-yl-4-sulfanylidenebutan-1-one
SMILESCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@H]3CC(C(=S)CCC(=O)N4CCCC4)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C27H35NO3S/c1-18-5-4-6-19(13-18)14-22(29)7-8-23-24-16-21(15-20(24)17-25(23)30)26(32)9-10-27(31)28-11-2-3-12-28/h4-8,13,15,20,22-25,29-30H,2-3,9-12,14,16-17H2,1H3/b8-7+/t20-,22+,23+,24-,25+/m0/s1
InChIKeyCKDFRPJPWYEDQU-YVZLDNLHSA-N
MW453.65 g/mol
LogP4.17
Rot. Bonds8

About 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-yl-4-sulfanylidenebutan-1-one

4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-yl-4-sulfanylidenebutan-1-one (PubChem CID 21037963) has the molecular formula C27H35NO3S and a molecular weight of 453.65 g/mol. Its IUPAC name is 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-yl-4-sulfanylidenebutan-1-one.

Molecular Properties

Compound Name4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-yl-4-sulfanylidenebutan-1-one
PubChem CID21037963
Molecular FormulaC27H35NO3S
Molecular Weight453.65 g/mol
Exact Mass453.23
IUPAC Name4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-yl-4-sulfanylidenebutan-1-one
SMILESCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@H]3CC(C(=S)CCC(=O)N4CCCC4)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C27H35NO3S/c1-18-5-4-6-19(13-18)14-22(29)7-8-23-24-16-21(15-20(24)17-25(23)30)26(32)9-10-27(31)28-11-2-3-12-28/h4-8,13,15,20,22-25,29-30H,2-3,9-12,14,16-17H2,1H3/b8-7+/t20-,22+,23+,24-,25+/m0/s1
InChIKeyCKDFRPJPWYEDQU-YVZLDNLHSA-N
XLogP4.17
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.65
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-piperidin-1-ylpropan-1-one
CID 21038238
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-piperidin-1-ylpropan-1-one
CID 90862278
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylpentan-1-one
CID 21038446
6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylhexan-1-one
CID 21038848
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-morpholin-4-ylpropan-1-one
CID 90915190
(2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(5-pyrrolidin-1-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91568318
(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(4-piperidin-1-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038785
(2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(6-piperidin-1-ylhexyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91252688
(2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038027
(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038034
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 21039271
(2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91288265

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-yl-4-sulfanylidenebutan-1-one?
The IUPAC name of 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-yl-4-sulfanylidenebutan-1-one (CID 21037963) is 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-yl-4-sulfanylidenebutan-1-one.
What is the SMILES notation for 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-yl-4-sulfanylidenebutan-1-one?
The canonical SMILES for 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-yl-4-sulfanylidenebutan-1-one is Cc1cccc(C[C@H](O)/C=C/[C@@H]2[C@H]3CC(C(=S)CCC(=O)N4CCCC4)=C[C@H]3C[C@H]2O)c1.
What is the InChIKey of 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-yl-4-sulfanylidenebutan-1-one?
The InChIKey is CKDFRPJPWYEDQU-YVZLDNLHSA-N. The full InChI is InChI=1S/C27H35NO3S/c1-18-5-4-6-19(13-18)14-22(29)7-8-23-24-16-21(15-20(24)17-25(23)30)26(32)9-10-27(31)28-11-2-3-12-28/h4-8,13,15,20,22-25,29-30H,2-3,9-12,14,16-17H2,1H3/b8-7+/t20-,22+,23+,24-,25+/m0/s1.
What are the key properties of 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-yl-4-sulfanylidenebutan-1-one?
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-yl-4-sulfanylidenebutan-1-one has a molecular weight of 453.65 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-yl-4-sulfanylidenebutan-1-one is sourced from PubChem (CID 21037963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).