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

C30H50N2O4 — CID 143271026

IUPACN-[(7S,12S,14R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC1CCC23CC24C(=O)CC2(C)C(C(C)N(C)C)[C@H](O)C[C@@]2(C)C4CCC3[C@]1(C)CO
InChIInChI=1S/C30H50N2O4/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/h17-22,24,33-34H,9-16H2,1-8H3,(H,31,36)/t18?,19-,20?,21?,22?,24?,26+,27+,28?,29?,30?/m1/s1
InChIKeyPZQLEQUEGAJQMS-BPSSKXGTSA-N
MW502.74 g/mol
LogP3.64
Rot. Bonds5

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

N-[(7S,12S,14R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide (PubChem CID 143271026) has the molecular formula C30H50N2O4 and a molecular weight of 502.74 g/mol. Its IUPAC name is N-[(7S,12S,14R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(7S,12S,14R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide
PubChem CID143271026
Molecular FormulaC30H50N2O4
Molecular Weight502.74 g/mol
Exact Mass502.38
IUPAC NameN-[(7S,12S,14R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC1CCC23CC24C(=O)CC2(C)C(C(C)N(C)C)[C@H](O)C[C@@]2(C)C4CCC3[C@]1(C)CO
InChIInChI=1S/C30H50N2O4/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/h17-22,24,33-34H,9-16H2,1-8H3,(H,31,36)/t18?,19-,20?,21?,22?,24?,26+,27+,28?,29?,30?/m1/s1
InChIKeyPZQLEQUEGAJQMS-BPSSKXGTSA-N
XLogP3.64
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.74
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(7S,12S,14R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-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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Related Compounds

N-[(3R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide
CID 91482344
N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]cyclohexanecarboxamide
CID 23635619
[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate
CID 53305119
N-[(1R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide;(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one
CID 162087389
[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[(2,2,2-trifluoroacetyl)amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 53306054
[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 23635002
(1R,6S,7S,12S,14R,15S,16R)-6-amino-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one;(3R,6R,7S,8R,10S,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one
CID 160909133
N-[(1S,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2-methylpropanamide
CID 173382196
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
N-[(1S)-1-[(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-4-oxo-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-7-yl]ethyl]-N-methylbenzamide
CID 53306555
(1S,3R,12S,16R)-15-[1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
CID 129316904
(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
CID 53305892

Frequently Asked Questions

What is the IUPAC name of N-[(7S,12S,14R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-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-[(7S,12S,14R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide (CID 143271026) is N-[(7S,12S,14R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-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-[(7S,12S,14R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-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-[(7S,12S,14R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-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)NC1CCC23CC24C(=O)CC2(C)C(C(C)N(C)C)[C@H](O)C[C@@]2(C)C4CCC3[C@]1(C)CO.
What is the InChIKey of N-[(7S,12S,14R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide?
The InChIKey is PZQLEQUEGAJQMS-BPSSKXGTSA-N. The full InChI is InChI=1S/C30H50N2O4/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/h17-22,24,33-34H,9-16H2,1-8H3,(H,31,36)/t18?,19-,20?,21?,22?,24?,26+,27+,28?,29?,30?/m1/s1.
What are the key properties of N-[(7S,12S,14R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide?
N-[(7S,12S,14R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-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 502.74 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,12S,14R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-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 143271026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).