(1S,2R,3S,4S,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-4-(4-methylanilino)-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione

C48H74N2O11 — CID 140924121

IUPAC(1S,2R,3S,4S,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-4-(4-methylanilino)-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione
SMILESCC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)C(C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](O[C@@H]5OC(C)[C@H](OC)C(OC)[C@@H]5OC)C[C@H]4[C@H](Nc4ccc(C)cc4)[C@@H](O)[C@H]3[C@@H]2CC(=O)O1
InChIInChI=1S/C48H74N2O11/c1-11-30-13-12-14-38(61-40-20-19-37(50(6)7)27(4)57-40)26(3)43(52)36-23-33-32-21-31(60-48-47(56-10)46(55-9)45(54-8)28(5)58-48)22-35(32)42(49-29-17-15-25(2)16-18-29)44(53)41(33)34(36)24-39(51)59-30/h15-18,23,26-28,30-35,37-38,40-42,44-49,53H,11-14,19-22,24H2,1-10H3/t26-,27?,28?,30+,31+,32+,33+,34-,35-,37+,38+,40+,41-,42+,44+,45+,46?,47+,48+/m1/s1
InChIKeyCFKHVMUBBRDRMV-JYXAUYDKSA-N
MW855.12 g/mol
LogP6.08
Rot. Bonds11

About (1S,2R,3S,4S,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-4-(4-methylanilino)-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione

(1S,2R,3S,4S,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-4-(4-methylanilino)-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione (PubChem CID 140924121) has the molecular formula C48H74N2O11 and a molecular weight of 855.12 g/mol. Its IUPAC name is (1S,2R,3S,4S,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-4-(4-methylanilino)-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione.

Molecular Properties

Compound Name(1S,2R,3S,4S,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-4-(4-methylanilino)-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione
PubChem CID140924121
Molecular FormulaC48H74N2O11
Molecular Weight855.12 g/mol
Exact Mass854.53
IUPAC Name(1S,2R,3S,4S,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-4-(4-methylanilino)-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione
SMILESCC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)C(C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](O[C@@H]5OC(C)[C@H](OC)C(OC)[C@@H]5OC)C[C@H]4[C@H](Nc4ccc(C)cc4)[C@@H](O)[C@H]3[C@@H]2CC(=O)O1
InChIInChI=1S/C48H74N2O11/c1-11-30-13-12-14-38(61-40-20-19-37(50(6)7)27(4)57-40)26(3)43(52)36-23-33-32-21-31(60-48-47(56-10)46(55-9)45(54-8)28(5)58-48)22-35(32)42(49-29-17-15-25(2)16-18-29)44(53)41(33)34(36)24-39(51)59-30/h15-18,23,26-28,30-35,37-38,40-42,44-49,53H,11-14,19-22,24H2,1-10H3/t26-,27?,28?,30+,31+,32+,33+,34-,35-,37+,38+,40+,41-,42+,44+,45+,46?,47+,48+/m1/s1
InChIKeyCFKHVMUBBRDRMV-JYXAUYDKSA-N
XLogP6.08
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.12
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze (1S,2R,3S,4S,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-4-(4-methylanilino)-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-4-(4-methylanilino)-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione?
The IUPAC name of (1S,2R,3S,4S,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-4-(4-methylanilino)-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione (CID 140924121) is (1S,2R,3S,4S,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-4-(4-methylanilino)-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione.
What is the SMILES notation for (1S,2R,3S,4S,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-4-(4-methylanilino)-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione?
The canonical SMILES for (1S,2R,3S,4S,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-4-(4-methylanilino)-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione is CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)C(C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](O[C@@H]5OC(C)[C@H](OC)C(OC)[C@@H]5OC)C[C@H]4[C@H](Nc4ccc(C)cc4)[C@@H](O)[C@H]3[C@@H]2CC(=O)O1.
What is the InChIKey of (1S,2R,3S,4S,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-4-(4-methylanilino)-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione?
The InChIKey is CFKHVMUBBRDRMV-JYXAUYDKSA-N. The full InChI is InChI=1S/C48H74N2O11/c1-11-30-13-12-14-38(61-40-20-19-37(50(6)7)27(4)57-40)26(3)43(52)36-23-33-32-21-31(60-48-47(56-10)46(55-9)45(54-8)28(5)58-48)22-35(32)42(49-29-17-15-25(2)16-18-29)44(53)41(33)34(36)24-39(51)59-30/h15-18,23,26-28,30-35,37-38,40-42,44-49,53H,11-14,19-22,24H2,1-10H3/t26-,27?,28?,30+,31+,32+,33+,34-,35-,37+,38+,40+,41-,42+,44+,45+,46?,47+,48+/m1/s1.
What are the key properties of (1S,2R,3S,4S,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-4-(4-methylanilino)-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione?
(1S,2R,3S,4S,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-4-(4-methylanilino)-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione has a molecular weight of 855.12 g/mol, XLogP of 6.08, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,5R,7S,9S,10R,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-4-(4-methylanilino)-7-[(2R,3S,5S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione is sourced from PubChem (CID 140924121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).