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

C30H48N2O4 — CID 23635126

IUPACN-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-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)C=O
InChIInChI=1S/C30H48N2O4/c1-17(2)25(36)31-22-11-12-29-15-30(29)21(10-9-20(29)26(22,4)16-33)27(5)13-19(34)24(18(3)32(7)8)28(27,6)14-23(30)35/h16-22,24,34H,9-15H2,1-8H3,(H,31,36)/t18-,19+,20-,21-,22-,24-,26-,27-,28+,29+,30-/m0/s1
InChIKeyUXWLQGGQOLTUFN-PDIVMOMKSA-N
MW500.72 g/mol
LogP3.85
Rot. Bonds5

About N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-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,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide (PubChem CID 23635126) has the molecular formula C30H48N2O4 and a molecular weight of 500.72 g/mol. Its IUPAC name is N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-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,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide
PubChem CID23635126
Molecular FormulaC30H48N2O4
Molecular Weight500.72 g/mol
Exact Mass500.36
IUPAC NameN-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-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)C=O
InChIInChI=1S/C30H48N2O4/c1-17(2)25(36)31-22-11-12-29-15-30(29)21(10-9-20(29)26(22,4)16-33)27(5)13-19(34)24(18(3)32(7)8)28(27,6)14-23(30)35/h16-22,24,34H,9-15H2,1-8H3,(H,31,36)/t18-,19+,20-,21-,22-,24-,26-,27-,28+,29+,30-/m0/s1
InChIKeyUXWLQGGQOLTUFN-PDIVMOMKSA-N
XLogP3.85
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.72
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-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,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-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,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-14-hydroxy-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide (CID 23635126) is N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-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,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-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,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-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)C=O.
What is the InChIKey of N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-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 UXWLQGGQOLTUFN-PDIVMOMKSA-N. The full InChI is InChI=1S/C30H48N2O4/c1-17(2)25(36)31-22-11-12-29-15-30(29)21(10-9-20(29)26(22,4)16-33)27(5)13-19(34)24(18(3)32(7)8)28(27,6)14-23(30)35/h16-22,24,34H,9-15H2,1-8H3,(H,31,36)/t18-,19+,20-,21-,22-,24-,26-,27-,28+,29+,30-/m0/s1.
What are the key properties of N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-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,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-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 500.72 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-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 23635126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).