(E)-N-[(3S,6S,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylbut-2-enamide

C31H52N2O2 — CID 10458051

IUPAC(E)-N-[(3S,6S,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylbut-2-enamide
SMILESC/C=C(\C)C(=O)N[C@H]1CC[C@]2(O)CC3=CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@@]4(C)[C@@H]3CC[C@H]2C1(C)C
InChIInChI=1S/C31H52N2O2/c1-10-20(2)27(34)32-26-15-18-31(35)19-22-13-16-29(6)23(21(3)33(8)9)14-17-30(29,7)24(22)11-12-25(31)28(26,4)5/h10,13,21,23-26,35H,11-12,14-19H2,1-9H3,(H,32,34)/b20-10+/t21-,23+,24+,25-,26-,29+,30-,31-/m0/s1
InChIKeyNYZKFMALHZMJAX-LYKGIQKJSA-N
MW484.77 g/mol
LogP6.11
Rot. Bonds4

About (E)-N-[(3S,6S,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylbut-2-enamide

(E)-N-[(3S,6S,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylbut-2-enamide (PubChem CID 10458051) has the molecular formula C31H52N2O2 and a molecular weight of 484.77 g/mol. Its IUPAC name is (E)-N-[(3S,6S,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3S,6S,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylbut-2-enamide
PubChem CID10458051
Molecular FormulaC31H52N2O2
Molecular Weight484.77 g/mol
Exact Mass484.40
IUPAC Name(E)-N-[(3S,6S,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylbut-2-enamide
SMILESC/C=C(\C)C(=O)N[C@H]1CC[C@]2(O)CC3=CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@@]4(C)[C@@H]3CC[C@H]2C1(C)C
InChIInChI=1S/C31H52N2O2/c1-10-20(2)27(34)32-26-15-18-31(35)19-22-13-16-29(6)23(21(3)33(8)9)14-17-30(29,7)24(22)11-12-25(31)28(26,4)5/h10,13,21,23-26,35H,11-12,14-19H2,1-9H3,(H,32,34)/b20-10+/t21-,23+,24+,25-,26-,29+,30-,31-/m0/s1
InChIKeyNYZKFMALHZMJAX-LYKGIQKJSA-N
XLogP6.11
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(3S,6S,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3S,6S,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylbut-2-enamide?
The IUPAC name of (E)-N-[(3S,6S,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylbut-2-enamide (CID 10458051) is (E)-N-[(3S,6S,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[(3S,6S,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylbut-2-enamide?
The canonical SMILES for (E)-N-[(3S,6S,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylbut-2-enamide is C/C=C(\C)C(=O)N[C@H]1CC[C@]2(O)CC3=CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@@]4(C)[C@@H]3CC[C@H]2C1(C)C.
What is the InChIKey of (E)-N-[(3S,6S,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylbut-2-enamide?
The InChIKey is NYZKFMALHZMJAX-LYKGIQKJSA-N. The full InChI is InChI=1S/C31H52N2O2/c1-10-20(2)27(34)32-26-15-18-31(35)19-22-13-16-29(6)23(21(3)33(8)9)14-17-30(29,7)24(22)11-12-25(31)28(26,4)5/h10,13,21,23-26,35H,11-12,14-19H2,1-9H3,(H,32,34)/b20-10+/t21-,23+,24+,25-,26-,29+,30-,31-/m0/s1.
What are the key properties of (E)-N-[(3S,6S,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylbut-2-enamide?
(E)-N-[(3S,6S,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylbut-2-enamide has a molecular weight of 484.77 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3S,6S,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylbut-2-enamide is sourced from PubChem (CID 10458051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).