(3R,4S,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,4S,6R)-4-[3-[4-[(Z)-4-(2,3-dihydroindol-1-yl)but-1-enyl]phenoxy]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

C58H90N2O14 — CID 176927203

About (3R,4S,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,4S,6R)-4-[3-[4-[(Z)-4-(2,3-dihydroindol-1-yl)but-1-enyl]phenoxy]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,4S,6R)-4-[3-[4-[(Z)-4-(2,3-dihydroindol-1-yl)but-1-enyl]phenoxy]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 176927203) has the molecular formula C58H90N2O14 and a molecular weight of 1039.36 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,4S,6R)-4-[3-[4-[(Z)-4-(2,3-dihydroindol-1-yl)but-1-enyl]phenoxy]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,4S,6R)-4-[3-[4-[(Z)-4-(2,3-dihydroindol-1-yl)but-1-enyl]phenoxy]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• PubChem CID: 176927203
• Molecular Formula: C58H90N2O14
• Molecular Weight: 1039.36 g/mol
• Exact Mass: 1038.64
• IUPAC Name: (3R,4S,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,4S,6R)-4-[3-[4-[(Z)-4-(2,3-dihydroindol-1-yl)but-1-enyl]phenoxy]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• SMILES: CCC1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCOc3ccc(/C=C\CCN4CCc5ccccc54)cc3)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C58H90N2O14/c1-14-46-58(10,66)51(63)37(4)48(61)35(2)33-57(9,68-13)53(38(5)50(39(6)54(65)72-46)73-47-34-56(8,67-12)52(64)40(7)71-47)74-55-49(62)45(32-36(3)70-55)59(11)28-19-31-69-43-25-23-41(24-26-43)20-17-18-29-60-30-27-42-21-15-16-22-44(42)60/h15-17,20-26,35-40,45-47,49-53,55,62-64,66H,14,18-19,27-34H2,1-13H3/b20-17-/t35-,36-,37+,38+,39-,40+,45+,46?,47+,49?,50+,51-,52+,53-,55+,56-,57-,58-/m1/s1
• InChIKey: FWJIYSGAMQOUAV-XVPRRDGMSA-N
• XLogP: 6.74
• TPSA: 195.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.36
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,4S,6R)-4-[3-[4-[(Z)-4-(2,3-dihydroindol-1-yl)but-1-enyl]phenoxy]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,4S,6R)-4-[3-[4-[(Z)-4-(2,3-dihydroindol-1-yl)but-1-enyl]phenoxy]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 176927203) is (3R,4S,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,4S,6R)-4-[3-[4-[(Z)-4-(2,3-dihydroindol-1-yl)but-1-enyl]phenoxy]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

What is the SMILES notation for (3R,4S,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,4S,6R)-4-[3-[4-[(Z)-4-(2,3-dihydroindol-1-yl)but-1-enyl]phenoxy]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The canonical SMILES for (3R,4S,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,4S,6R)-4-[3-[4-[(Z)-4-(2,3-dihydroindol-1-yl)but-1-enyl]phenoxy]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is CCC1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCOc3ccc(/C=C\CCN4CCc5ccccc54)cc3)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (3R,4S,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,4S,6R)-4-[3-[4-[(Z)-4-(2,3-dihydroindol-1-yl)but-1-enyl]phenoxy]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The InChIKey is FWJIYSGAMQOUAV-XVPRRDGMSA-N. The full InChI is InChI=1S/C58H90N2O14/c1-14-46-58(10,66)51(63)37(4)48(61)35(2)33-57(9,68-13)53(38(5)50(39(6)54(65)72-46)73-47-34-56(8,67-12)52(64)40(7)71-47)74-55-49(62)45(32-36(3)70-55)59(11)28-19-31-69-43-25-23-41(24-26-43)20-17-18-29-60-30-27-42-21-15-16-22-44(42)60/h15-17,20-26,35-40,45-47,49-53,55,62-64,66H,14,18-19,27-34H2,1-13H3/b20-17-/t35-,36-,37+,38+,39-,40+,45+,46?,47+,49?,50+,51-,52+,53-,55+,56-,57-,58-/m1/s1.

What are the key properties of (3R,4S,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,4S,6R)-4-[3-[4-[(Z)-4-(2,3-dihydroindol-1-yl)but-1-enyl]phenoxy]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

(3R,4S,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,4S,6R)-4-[3-[4-[(Z)-4-(2,3-dihydroindol-1-yl)but-1-enyl]phenoxy]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 1039.36 g/mol, XLogP of 6.74, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,4S,6R)-4-[3-[4-[(Z)-4-(2,3-dihydroindol-1-yl)but-1-enyl]phenoxy]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 176927203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).