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

C30H52N2O3 — CID 101280258

IUPACN-[(3S,6S,7R,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylpropanamide
SMILESCC(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]2[C@@]1(C)CO
InChIInChI=1S/C30H52N2O3/c1-19(2)26(34)31-25-13-16-30(35)17-21-11-14-28(5)22(20(3)32(7)8)12-15-29(28,6)23(21)9-10-24(30)27(25,4)18-33/h11,19-20,22-25,33,35H,9-10,12-18H2,1-8H3,(H,31,34)/t20-,22+,23+,24-,25-,27+,28+,29-,30-/m0/s1
InChIKeyHQOMDWQLBMUSLP-USEDVGOVSA-N
MW488.76 g/mol
LogP4.77
Rot. Bonds5

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

N-[(3S,6S,7R,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylpropanamide (PubChem CID 101280258) has the molecular formula C30H52N2O3 and a molecular weight of 488.76 g/mol. Its IUPAC name is N-[(3S,6S,7R,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3S,6S,7R,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylpropanamide
PubChem CID101280258
Molecular FormulaC30H52N2O3
Molecular Weight488.76 g/mol
Exact Mass488.40
IUPAC NameN-[(3S,6S,7R,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylpropanamide
SMILESCC(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]2[C@@]1(C)CO
InChIInChI=1S/C30H52N2O3/c1-19(2)26(34)31-25-13-16-30(35)17-21-11-14-28(5)22(20(3)32(7)8)12-15-29(28,6)23(21)9-10-24(30)27(25,4)18-33/h11,19-20,22-25,33,35H,9-10,12-18H2,1-8H3,(H,31,34)/t20-,22+,23+,24-,25-,27+,28+,29-,30-/m0/s1
InChIKeyHQOMDWQLBMUSLP-USEDVGOVSA-N
XLogP4.77
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.76
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

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N-[(1R)-1-[(6S,8S,11S,12S,14R,15S,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]-N-methylacetamide
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N-[(1R)-1-[(6S,8R,11R,12S,14R,15S,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]-N-methylacetamide
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N-[15-[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
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N-[15-[1-(dimethylamino)ethyl]-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylpropanamide
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N-[(6S,7R,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]-2-methylpropanamide
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N-[1-[14-hydroxy-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]-N-methylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,7R,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylpropanamide?
The IUPAC name of N-[(3S,6S,7R,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylpropanamide (CID 101280258) is N-[(3S,6S,7R,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylpropanamide.
What is the SMILES notation for N-[(3S,6S,7R,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylpropanamide?
The canonical SMILES for N-[(3S,6S,7R,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylpropanamide is CC(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]2[C@@]1(C)CO.
What is the InChIKey of N-[(3S,6S,7R,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylpropanamide?
The InChIKey is HQOMDWQLBMUSLP-USEDVGOVSA-N. The full InChI is InChI=1S/C30H52N2O3/c1-19(2)26(34)31-25-13-16-30(35)17-21-11-14-28(5)22(20(3)32(7)8)12-15-29(28,6)23(21)9-10-24(30)27(25,4)18-33/h11,19-20,22-25,33,35H,9-10,12-18H2,1-8H3,(H,31,34)/t20-,22+,23+,24-,25-,27+,28+,29-,30-/m0/s1.
What are the key properties of N-[(3S,6S,7R,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylpropanamide?
N-[(3S,6S,7R,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylpropanamide has a molecular weight of 488.76 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S,7R,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylpropanamide is sourced from PubChem (CID 101280258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).