10-[(3aR,6S)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]decanoic acid

C32H42N2O4S — CID 156623947

IUPAC10-[(3aR,6S)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]decanoic acid
SMILESC=C(c1ccccc1)[C@@]12CC[C@H](NS(N)(=O)=O)C1CC(CCCCCCCCCC(=O)O)=C2c1ccccc1
InChIInChI=1S/C32H42N2O4S/c1-24(25-15-10-7-11-16-25)32-22-21-29(34-39(33,37)38)28(32)23-27(31(32)26-17-12-8-13-18-26)19-9-5-3-2-4-6-14-20-30(35)36/h7-8,10-13,15-18,28-29,34H,1-6,9,14,19-23H2,(H,35,36)(H2,33,37,38)/t28?,29-,32-/m0/s1
InChIKeySLIDCWKPFMEUQP-UHOGFZFASA-N
MW550.77 g/mol
LogP6.71
Rot. Bonds15

About 10-[(3aR,6S)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]decanoic acid

10-[(3aR,6S)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]decanoic acid (PubChem CID 156623947) has the molecular formula C32H42N2O4S and a molecular weight of 550.77 g/mol. Its IUPAC name is 10-[(3aR,6S)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]decanoic acid.

Molecular Properties

Compound Name10-[(3aR,6S)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]decanoic acid
PubChem CID156623947
Molecular FormulaC32H42N2O4S
Molecular Weight550.77 g/mol
Exact Mass550.29
IUPAC Name10-[(3aR,6S)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]decanoic acid
SMILESC=C(c1ccccc1)[C@@]12CC[C@H](NS(N)(=O)=O)C1CC(CCCCCCCCCC(=O)O)=C2c1ccccc1
InChIInChI=1S/C32H42N2O4S/c1-24(25-15-10-7-11-16-25)32-22-21-29(34-39(33,37)38)28(32)23-27(31(32)26-17-12-8-13-18-26)19-9-5-3-2-4-6-14-20-30(35)36/h7-8,10-13,15-18,28-29,34H,1-6,9,14,19-23H2,(H,35,36)(H2,33,37,38)/t28?,29-,32-/m0/s1
InChIKeySLIDCWKPFMEUQP-UHOGFZFASA-N
XLogP6.71
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.77
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[(3aR,6S)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]decanoic acid?
The IUPAC name of 10-[(3aR,6S)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]decanoic acid (CID 156623947) is 10-[(3aR,6S)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]decanoic acid.
What is the SMILES notation for 10-[(3aR,6S)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]decanoic acid?
The canonical SMILES for 10-[(3aR,6S)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]decanoic acid is C=C(c1ccccc1)[C@@]12CC[C@H](NS(N)(=O)=O)C1CC(CCCCCCCCCC(=O)O)=C2c1ccccc1.
What is the InChIKey of 10-[(3aR,6S)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]decanoic acid?
The InChIKey is SLIDCWKPFMEUQP-UHOGFZFASA-N. The full InChI is InChI=1S/C32H42N2O4S/c1-24(25-15-10-7-11-16-25)32-22-21-29(34-39(33,37)38)28(32)23-27(31(32)26-17-12-8-13-18-26)19-9-5-3-2-4-6-14-20-30(35)36/h7-8,10-13,15-18,28-29,34H,1-6,9,14,19-23H2,(H,35,36)(H2,33,37,38)/t28?,29-,32-/m0/s1.
What are the key properties of 10-[(3aR,6S)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]decanoic acid?
10-[(3aR,6S)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]decanoic acid has a molecular weight of 550.77 g/mol, XLogP of 6.71, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3aR,6S)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]decanoic acid is sourced from PubChem (CID 156623947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).