[(3Z,5S,6S,7S,8R,9S,11Z,13S,14R,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl] N-[4-(dimethylamino)phenyl]carbamate

C40H62N2O8 — CID 11490969

IUPAC[(3Z,5S,6S,7S,8R,9S,11Z,13S,14R,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl] N-[4-(dimethylamino)phenyl]carbamate
SMILESC=C/C=C\[C@H](C)[C@H](OC(=O)Nc1ccc(N(C)C)cc1)[C@@H](C)[C@H](O)[C@@H](C)C/C=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C40H62N2O8/c1-11-12-14-27(5)38(50-40(48)41-31-18-20-32(21-19-31)42(9)10)29(7)36(45)25(3)16-13-15-24(2)35(44)26(4)17-22-33(43)23-34-28(6)37(46)30(8)39(47)49-34/h11-15,17-22,24-30,33-38,43-46H,1,16,23H2,2-10H3,(H,41,48)/b14-12-,15-13-,22-17-/t24-,25-,26-,27-,28-,29-,30+,33+,34-,35+,36+,37-,38-/m0/s1
InChIKeyHPNRIIZTEBIBAF-YXEXCIRTSA-N
MW698.94 g/mol
LogP6.13
Rot. Bonds18

About [(3Z,5S,6S,7S,8R,9S,11Z,13S,14R,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl] N-[4-(dimethylamino)phenyl]carbamate

[(3Z,5S,6S,7S,8R,9S,11Z,13S,14R,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl] N-[4-(dimethylamino)phenyl]carbamate (PubChem CID 11490969) has the molecular formula C40H62N2O8 and a molecular weight of 698.94 g/mol. Its IUPAC name is [(3Z,5S,6S,7S,8R,9S,11Z,13S,14R,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl] N-[4-(dimethylamino)phenyl]carbamate.

Molecular Properties

Compound Name[(3Z,5S,6S,7S,8R,9S,11Z,13S,14R,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl] N-[4-(dimethylamino)phenyl]carbamate
PubChem CID11490969
Molecular FormulaC40H62N2O8
Molecular Weight698.94 g/mol
Exact Mass698.45
IUPAC Name[(3Z,5S,6S,7S,8R,9S,11Z,13S,14R,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl] N-[4-(dimethylamino)phenyl]carbamate
SMILESC=C/C=C\[C@H](C)[C@H](OC(=O)Nc1ccc(N(C)C)cc1)[C@@H](C)[C@H](O)[C@@H](C)C/C=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C40H62N2O8/c1-11-12-14-27(5)38(50-40(48)41-31-18-20-32(21-19-31)42(9)10)29(7)36(45)25(3)16-13-15-24(2)35(44)26(4)17-22-33(43)23-34-28(6)37(46)30(8)39(47)49-34/h11-15,17-22,24-30,33-38,43-46H,1,16,23H2,2-10H3,(H,41,48)/b14-12-,15-13-,22-17-/t24-,25-,26-,27-,28-,29-,30+,33+,34-,35+,36+,37-,38-/m0/s1
InChIKeyHPNRIIZTEBIBAF-YXEXCIRTSA-N
XLogP6.13
TPSA148.79 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.94
LogP ≤ 56.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3Z,5S,6S,7S,8R,9S,11Z,13S,14R,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl] N-[4-(dimethylamino)phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5S)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate
CID 11124818
[(3Z,5S,11Z,13S,14S,15S,16Z,18S)-8-hydroxy-19-[(2S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] formate
CID 89313779
(2R,3S,4R,5S,7S)-13-[[(2R,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-2,4,6-trimethyldeca-7,9-dienoyl]-methylamino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid
CID 91380587
methyl N-[4-[[(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl]amino]phenyl]carbamate
CID 94643027
N-[4-(dimethylamino)phenyl]-2-methyl-3-phenylsulfanylpropanamide
CID 86933345
N-[4-(dimethylamino)phenyl]-4-hydroxypentanamide
CID 79192606
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 55315696
2-butylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 78762031
octan-3-yl N-[4-(dimethylamino)phenyl]carbamate
CID 174496203
N-[4-(dimethylamino)phenyl]-2-(4-ethoxyphenoxy)propanamide
CID 53267102
1-[4-(dimethylamino)phenyl]-3-ethenylurea
CID 108909228
(2R)-2-amino-3-benzylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 22805618

Frequently Asked Questions

What is the IUPAC name of [(3Z,5S,6S,7S,8R,9S,11Z,13S,14R,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl] N-[4-(dimethylamino)phenyl]carbamate?
The IUPAC name of [(3Z,5S,6S,7S,8R,9S,11Z,13S,14R,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl] N-[4-(dimethylamino)phenyl]carbamate (CID 11490969) is [(3Z,5S,6S,7S,8R,9S,11Z,13S,14R,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl] N-[4-(dimethylamino)phenyl]carbamate.
What is the SMILES notation for [(3Z,5S,6S,7S,8R,9S,11Z,13S,14R,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl] N-[4-(dimethylamino)phenyl]carbamate?
The canonical SMILES for [(3Z,5S,6S,7S,8R,9S,11Z,13S,14R,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl] N-[4-(dimethylamino)phenyl]carbamate is C=C/C=C\[C@H](C)[C@H](OC(=O)Nc1ccc(N(C)C)cc1)[C@@H](C)[C@H](O)[C@@H](C)C/C=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C.
What is the InChIKey of [(3Z,5S,6S,7S,8R,9S,11Z,13S,14R,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl] N-[4-(dimethylamino)phenyl]carbamate?
The InChIKey is HPNRIIZTEBIBAF-YXEXCIRTSA-N. The full InChI is InChI=1S/C40H62N2O8/c1-11-12-14-27(5)38(50-40(48)41-31-18-20-32(21-19-31)42(9)10)29(7)36(45)25(3)16-13-15-24(2)35(44)26(4)17-22-33(43)23-34-28(6)37(46)30(8)39(47)49-34/h11-15,17-22,24-30,33-38,43-46H,1,16,23H2,2-10H3,(H,41,48)/b14-12-,15-13-,22-17-/t24-,25-,26-,27-,28-,29-,30+,33+,34-,35+,36+,37-,38-/m0/s1.
What are the key properties of [(3Z,5S,6S,7S,8R,9S,11Z,13S,14R,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl] N-[4-(dimethylamino)phenyl]carbamate?
[(3Z,5S,6S,7S,8R,9S,11Z,13S,14R,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl] N-[4-(dimethylamino)phenyl]carbamate has a molecular weight of 698.94 g/mol, XLogP of 6.13, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5S,6S,7S,8R,9S,11Z,13S,14R,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl] N-[4-(dimethylamino)phenyl]carbamate is sourced from PubChem (CID 11490969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).