(1S,2S,4S,5R,6R,9R,12S)-4-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide

C28H33ClFNO5 — CID 118406665

IUPAC(1S,2S,4S,5R,6R,9R,12S)-4-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2C1=C[C@@H](OC)[C@H](O)[C@@](C)(C(C)=O)C1[C@@H]3C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C28H33ClFNO5/c1-14-11-27-13-28(14,35)8-7-18(27)17-10-21(36-4)24(33)26(3,15(2)32)22(17)23(27)25(34)31-12-16-5-6-20(30)19(29)9-16/h5-6,9-10,18,21-24,33,35H,1,7-8,11-13H2,2-4H3,(H,31,34)/t18-,21+,22?,23+,24-,26-,27-,28-/m0/s1
InChIKeyYFWLBSLLHRHNHF-QMGUTPDASA-N
MW518.03 g/mol
LogP3.73
Rot. Bonds5

About (1S,2S,4S,5R,6R,9R,12S)-4-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide

(1S,2S,4S,5R,6R,9R,12S)-4-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide (PubChem CID 118406665) has the molecular formula C28H33ClFNO5 and a molecular weight of 518.03 g/mol. Its IUPAC name is (1S,2S,4S,5R,6R,9R,12S)-4-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S,5R,6R,9R,12S)-4-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide
PubChem CID118406665
Molecular FormulaC28H33ClFNO5
Molecular Weight518.03 g/mol
Exact Mass517.20
IUPAC Name(1S,2S,4S,5R,6R,9R,12S)-4-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2C1=C[C@@H](OC)[C@H](O)[C@@](C)(C(C)=O)C1[C@@H]3C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C28H33ClFNO5/c1-14-11-27-13-28(14,35)8-7-18(27)17-10-21(36-4)24(33)26(3,15(2)32)22(17)23(27)25(34)31-12-16-5-6-20(30)19(29)9-16/h5-6,9-10,18,21-24,33,35H,1,7-8,11-13H2,2-4H3,(H,31,34)/t18-,21+,22?,23+,24-,26-,27-,28-/m0/s1
InChIKeyYFWLBSLLHRHNHF-QMGUTPDASA-N
XLogP3.73
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.03
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5R,6R,9R,12S)-4-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide with MolForge

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Related Compounds

(1S,2S,4S,5R,6R,9R,12S)-N-[(3-chloro-4-fluorophenyl)methyl]-4-formyl-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide
CID 138655666
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ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoacetate
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N-[(3-chloro-4-fluorophenyl)methyl]-2-oxoacetamide
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2-(3-chloro-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 103039525
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,6R,9R,12S)-4-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide?
The IUPAC name of (1S,2S,4S,5R,6R,9R,12S)-4-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide (CID 118406665) is (1S,2S,4S,5R,6R,9R,12S)-4-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,4S,5R,6R,9R,12S)-4-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide?
The canonical SMILES for (1S,2S,4S,5R,6R,9R,12S)-4-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide is C=C1C[C@]23C[C@@]1(O)CC[C@H]2C1=C[C@@H](OC)[C@H](O)[C@@](C)(C(C)=O)C1[C@@H]3C(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of (1S,2S,4S,5R,6R,9R,12S)-4-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide?
The InChIKey is YFWLBSLLHRHNHF-QMGUTPDASA-N. The full InChI is InChI=1S/C28H33ClFNO5/c1-14-11-27-13-28(14,35)8-7-18(27)17-10-21(36-4)24(33)26(3,15(2)32)22(17)23(27)25(34)31-12-16-5-6-20(30)19(29)9-16/h5-6,9-10,18,21-24,33,35H,1,7-8,11-13H2,2-4H3,(H,31,34)/t18-,21+,22?,23+,24-,26-,27-,28-/m0/s1.
What are the key properties of (1S,2S,4S,5R,6R,9R,12S)-4-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide?
(1S,2S,4S,5R,6R,9R,12S)-4-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide has a molecular weight of 518.03 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,6R,9R,12S)-4-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide is sourced from PubChem (CID 118406665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).