N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide

C30H51N3O3 — CID 23636005

IUPACN-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1CC[C@]23C[C@]24C(=O)C[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@H]3[C@]1(C)CN
InChIInChI=1S/C30H51N3O3/c1-17(2)25(36)32-22-11-12-29-15-30(29)21(10-9-20(29)26(22,4)16-31)27(5)13-19(34)24(18(3)33(7)8)28(27,6)14-23(30)35/h17-22,24,34H,9-16,31H2,1-8H3,(H,32,36)/t18-,19+,20-,21-,22-,24-,26-,27-,28+,29+,30-/m0/s1
InChIKeyXBBUCVULXNRWIG-PDIVMOMKSA-N
MW501.76 g/mol
LogP3.61
Rot. Bonds5

About N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide

N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide (PubChem CID 23636005) has the molecular formula C30H51N3O3 and a molecular weight of 501.76 g/mol. Its IUPAC name is N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide
PubChem CID23636005
Molecular FormulaC30H51N3O3
Molecular Weight501.76 g/mol
Exact Mass501.39
IUPAC NameN-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1CC[C@]23C[C@]24C(=O)C[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@H]3[C@]1(C)CN
InChIInChI=1S/C30H51N3O3/c1-17(2)25(36)32-22-11-12-29-15-30(29)21(10-9-20(29)26(22,4)16-31)27(5)13-19(34)24(18(3)33(7)8)28(27,6)14-23(30)35/h17-22,24,34H,9-16,31H2,1-8H3,(H,32,36)/t18-,19+,20-,21-,22-,24-,26-,27-,28+,29+,30-/m0/s1
InChIKeyXBBUCVULXNRWIG-PDIVMOMKSA-N
XLogP3.61
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.76
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide?
The IUPAC name of N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide (CID 23636005) is N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide.
What is the SMILES notation for N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide?
The canonical SMILES for N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide is CC(C)C(=O)N[C@H]1CC[C@]23C[C@]24C(=O)C[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@H]3[C@]1(C)CN.
What is the InChIKey of N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide?
The InChIKey is XBBUCVULXNRWIG-PDIVMOMKSA-N. The full InChI is InChI=1S/C30H51N3O3/c1-17(2)25(36)32-22-11-12-29-15-30(29)21(10-9-20(29)26(22,4)16-31)27(5)13-19(34)24(18(3)33(7)8)28(27,6)14-23(30)35/h17-22,24,34H,9-16,31H2,1-8H3,(H,32,36)/t18-,19+,20-,21-,22-,24-,26-,27-,28+,29+,30-/m0/s1.
What are the key properties of N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide?
N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide has a molecular weight of 501.76 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-7-(aminomethyl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide is sourced from PubChem (CID 23636005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).