(5S,9R,11Z,13R,14S)-21-(3-aminopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(5S,9R,11Z,13R,14S)-21-(3-azidopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one

C54H76N4O16 — CID 162099263

IUPAC(5S,9R,11Z,13R,14S)-21-(3-aminopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(5S,9R,11Z,13R,14S)-21-(3-azidopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one
SMILESCOCOc1ccc(OCCCN)c2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)[C@H]1OC(C)(C)O[C@H]1CC=C2.COCOc1ccc(OCCCN=[N+]=[N-])c2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)[C@H]1OC(C)(C)O[C@H]1CC=C2
InChIInChI=1S/C27H37N3O8.C27H39NO8/c1-17-10-11-20(31)25-23(37-27(3,4)38-25)9-6-8-19-21(34-15-7-14-29-30-28)12-13-22(35-16-33-5)24(19)26(32)36-18(17)2;1-17-10-11-20(29)25-23(35-27(3,4)36-25)9-6-8-19-21(32-15-7-14-28)12-13-22(33-16-31-5)24(19)26(30)34-18(17)2/h6,8,10-13,17-18,20,23,25,31H,7,9,14-16H2,1-5H3;6,8,10-13,17-18,20,23,25,29H,7,9,14-16,28H2,1-5H3/b2*8-6?,11-10-/t2*17-,18+,20?,23+,25-/m11/s1
InChIKeyZEQWWAYPXWHCHN-HMUZUMKTSA-N
MW1037.21 g/mol
LogP8.22
Rot. Bonds15

About (5S,9R,11Z,13R,14S)-21-(3-aminopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(5S,9R,11Z,13R,14S)-21-(3-azidopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one

(5S,9R,11Z,13R,14S)-21-(3-aminopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(5S,9R,11Z,13R,14S)-21-(3-azidopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one (PubChem CID 162099263) has the molecular formula C54H76N4O16 and a molecular weight of 1037.21 g/mol. Its IUPAC name is (5S,9R,11Z,13R,14S)-21-(3-aminopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(5S,9R,11Z,13R,14S)-21-(3-azidopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one.

Molecular Properties

Compound Name(5S,9R,11Z,13R,14S)-21-(3-aminopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(5S,9R,11Z,13R,14S)-21-(3-azidopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one
PubChem CID162099263
Molecular FormulaC54H76N4O16
Molecular Weight1037.21 g/mol
Exact Mass1036.53
IUPAC Name(5S,9R,11Z,13R,14S)-21-(3-aminopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(5S,9R,11Z,13R,14S)-21-(3-azidopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one
SMILESCOCOc1ccc(OCCCN)c2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)[C@H]1OC(C)(C)O[C@H]1CC=C2.COCOc1ccc(OCCCN=[N+]=[N-])c2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)[C@H]1OC(C)(C)O[C@H]1CC=C2
InChIInChI=1S/C27H37N3O8.C27H39NO8/c1-17-10-11-20(31)25-23(37-27(3,4)38-25)9-6-8-19-21(34-15-7-14-29-30-28)12-13-22(35-16-33-5)24(19)26(32)36-18(17)2;1-17-10-11-20(29)25-23(35-27(3,4)36-25)9-6-8-19-21(32-15-7-14-28)12-13-22(33-16-31-5)24(19)26(30)34-18(17)2/h6,8,10-13,17-18,20,23,25,31H,7,9,14-16H2,1-5H3;6,8,10-13,17-18,20,23,25,29H,7,9,14-16,28H2,1-5H3/b2*8-6?,11-10-/t2*17-,18+,20?,23+,25-/m11/s1
InChIKeyZEQWWAYPXWHCHN-HMUZUMKTSA-N
XLogP8.22
TPSA260.14 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.21
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (5S,9R,11Z,13R,14S)-21-(3-aminopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(5S,9R,11Z,13R,14S)-21-(3-azidopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,9R,11Z,13R,14S)-21-(3-aminopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(5S,9R,11Z,13R,14S)-21-(3-azidopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one?
The IUPAC name of (5S,9R,11Z,13R,14S)-21-(3-aminopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(5S,9R,11Z,13R,14S)-21-(3-azidopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one (CID 162099263) is (5S,9R,11Z,13R,14S)-21-(3-aminopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(5S,9R,11Z,13R,14S)-21-(3-azidopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one.
What is the SMILES notation for (5S,9R,11Z,13R,14S)-21-(3-aminopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(5S,9R,11Z,13R,14S)-21-(3-azidopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one?
The canonical SMILES for (5S,9R,11Z,13R,14S)-21-(3-aminopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(5S,9R,11Z,13R,14S)-21-(3-azidopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one is COCOc1ccc(OCCCN)c2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)[C@H]1OC(C)(C)O[C@H]1CC=C2.COCOc1ccc(OCCCN=[N+]=[N-])c2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)[C@H]1OC(C)(C)O[C@H]1CC=C2.
What is the InChIKey of (5S,9R,11Z,13R,14S)-21-(3-aminopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(5S,9R,11Z,13R,14S)-21-(3-azidopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one?
The InChIKey is ZEQWWAYPXWHCHN-HMUZUMKTSA-N. The full InChI is InChI=1S/C27H37N3O8.C27H39NO8/c1-17-10-11-20(31)25-23(37-27(3,4)38-25)9-6-8-19-21(34-15-7-14-29-30-28)12-13-22(35-16-33-5)24(19)26(32)36-18(17)2;1-17-10-11-20(29)25-23(35-27(3,4)36-25)9-6-8-19-21(32-15-7-14-28)12-13-22(33-16-31-5)24(19)26(30)34-18(17)2/h6,8,10-13,17-18,20,23,25,31H,7,9,14-16H2,1-5H3;6,8,10-13,17-18,20,23,25,29H,7,9,14-16,28H2,1-5H3/b2*8-6?,11-10-/t2*17-,18+,20?,23+,25-/m11/s1.
What are the key properties of (5S,9R,11Z,13R,14S)-21-(3-aminopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(5S,9R,11Z,13R,14S)-21-(3-azidopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one?
(5S,9R,11Z,13R,14S)-21-(3-aminopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(5S,9R,11Z,13R,14S)-21-(3-azidopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one has a molecular weight of 1037.21 g/mol, XLogP of 8.22, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9R,11Z,13R,14S)-21-(3-aminopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(5S,9R,11Z,13R,14S)-21-(3-azidopropoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one is sourced from PubChem (CID 162099263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).