N-[(1S)-1-[(6S,11R,12S,14R,15S,16R)-6-(dimethylamino)-14-hydroxy-7,7,12,16-tetramethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]acetamide

C28H46N2O2 — CID 102014074

IUPACN-[(1S)-1-[(6S,11R,12S,14R,15S,16R)-6-(dimethylamino)-14-hydroxy-7,7,12,16-tetramethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CCC4C(=CC3=CC[C@]12C)CC[C@H](N(C)C)C4(C)C
InChIInChI=1S/C28H46N2O2/c1-17(29-18(2)31)25-23(32)16-28(6)22-11-10-21-19(15-20(22)13-14-27(25,28)5)9-12-24(30(7)8)26(21,3)4/h13,15,17,21-25,32H,9-12,14,16H2,1-8H3,(H,29,31)/t17-,21?,22+,23+,24-,25-,27+,28-/m0/s1
InChIKeyVOLYVWNBHURWEK-CIHPJLBSSA-N
MW442.69 g/mol
LogP4.94
Rot. Bonds3

About N-[(1S)-1-[(6S,11R,12S,14R,15S,16R)-6-(dimethylamino)-14-hydroxy-7,7,12,16-tetramethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]acetamide

N-[(1S)-1-[(6S,11R,12S,14R,15S,16R)-6-(dimethylamino)-14-hydroxy-7,7,12,16-tetramethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]acetamide (PubChem CID 102014074) has the molecular formula C28H46N2O2 and a molecular weight of 442.69 g/mol. Its IUPAC name is N-[(1S)-1-[(6S,11R,12S,14R,15S,16R)-6-(dimethylamino)-14-hydroxy-7,7,12,16-tetramethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(6S,11R,12S,14R,15S,16R)-6-(dimethylamino)-14-hydroxy-7,7,12,16-tetramethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]acetamide
PubChem CID102014074
Molecular FormulaC28H46N2O2
Molecular Weight442.69 g/mol
Exact Mass442.36
IUPAC NameN-[(1S)-1-[(6S,11R,12S,14R,15S,16R)-6-(dimethylamino)-14-hydroxy-7,7,12,16-tetramethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CCC4C(=CC3=CC[C@]12C)CC[C@H](N(C)C)C4(C)C
InChIInChI=1S/C28H46N2O2/c1-17(29-18(2)31)25-23(32)16-28(6)22-11-10-21-19(15-20(22)13-14-27(25,28)5)9-12-24(30(7)8)26(21,3)4/h13,15,17,21-25,32H,9-12,14,16H2,1-8H3,(H,29,31)/t17-,21?,22+,23+,24-,25-,27+,28-/m0/s1
InChIKeyVOLYVWNBHURWEK-CIHPJLBSSA-N
XLogP4.94
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.69
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1S)-1-[(6S,11R,12S,14R,15S,16R)-6-(dimethylamino)-14-hydroxy-7,7,12,16-tetramethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(6S,11R,12S,14R,15S,16R)-6-(dimethylamino)-14-hydroxy-7,7,12,16-tetramethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[(6S,11R,12S,14R,15S,16R)-6-(dimethylamino)-14-hydroxy-7,7,12,16-tetramethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]acetamide (CID 102014074) is N-[(1S)-1-[(6S,11R,12S,14R,15S,16R)-6-(dimethylamino)-14-hydroxy-7,7,12,16-tetramethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[(6S,11R,12S,14R,15S,16R)-6-(dimethylamino)-14-hydroxy-7,7,12,16-tetramethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[(6S,11R,12S,14R,15S,16R)-6-(dimethylamino)-14-hydroxy-7,7,12,16-tetramethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]acetamide is CC(=O)N[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CCC4C(=CC3=CC[C@]12C)CC[C@H](N(C)C)C4(C)C.
What is the InChIKey of N-[(1S)-1-[(6S,11R,12S,14R,15S,16R)-6-(dimethylamino)-14-hydroxy-7,7,12,16-tetramethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]acetamide?
The InChIKey is VOLYVWNBHURWEK-CIHPJLBSSA-N. The full InChI is InChI=1S/C28H46N2O2/c1-17(29-18(2)31)25-23(32)16-28(6)22-11-10-21-19(15-20(22)13-14-27(25,28)5)9-12-24(30(7)8)26(21,3)4/h13,15,17,21-25,32H,9-12,14,16H2,1-8H3,(H,29,31)/t17-,21?,22+,23+,24-,25-,27+,28-/m0/s1.
What are the key properties of N-[(1S)-1-[(6S,11R,12S,14R,15S,16R)-6-(dimethylamino)-14-hydroxy-7,7,12,16-tetramethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]acetamide?
N-[(1S)-1-[(6S,11R,12S,14R,15S,16R)-6-(dimethylamino)-14-hydroxy-7,7,12,16-tetramethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]acetamide has a molecular weight of 442.69 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(6S,11R,12S,14R,15S,16R)-6-(dimethylamino)-14-hydroxy-7,7,12,16-tetramethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]acetamide is sourced from PubChem (CID 102014074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).