[(2S,3S,4R,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-4-[(2S,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-(dimethylamino)-6-methyloxan-4-yl] piperidine-4-carboxylate

C46H80N2O15 — CID 71482782

About [(2S,3S,4R,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-4-[(2S,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-(dimethylamino)-6-methyloxan-4-yl] piperidine-4-carboxylate

[(2S,3S,4R,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-4-[(2S,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-(dimethylamino)-6-methyloxan-4-yl] piperidine-4-carboxylate (PubChem CID 71482782) has the molecular formula C46H80N2O15 and a molecular weight of 901.14 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-4-[(2S,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-(dimethylamino)-6-methyloxan-4-yl] piperidine-4-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-4-[(2S,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-(dimethylamino)-6-methyloxan-4-yl] piperidine-4-carboxylate
• PubChem CID: 71482782
• Molecular Formula: C46H80N2O15
• Molecular Weight: 901.14 g/mol
• Exact Mass: 900.56
• IUPAC Name: [(2S,3S,4R,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-4-[(2S,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-(dimethylamino)-6-methyloxan-4-yl] piperidine-4-carboxylate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](OC(=O)C3CCNCC3)[C@@H]2N(C)C)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C46H80N2O15/c1-16-33-46(11,54)38(51)26(4)36(50)24(2)22-44(9,55-14)39(63-43-35(48(12)13)32(21-25(3)57-43)60-42(53)31-17-19-47-20-18-31)27(5)37(28(6)41(52)61-33)62-34-23-45(10,56-15)40(29(7)58-34)59-30(8)49/h24-29,31-35,37-40,43,47,51,54H,16-23H2,1-15H3/t24-,25-,26+,27+,28-,29+,32-,33-,34-,35+,37+,38-,39-,40+,43+,44+,45-,46-/m1/s1
• InChIKey: YRVZJOUNPLEHOP-FHMMKHSXSA-N
• XLogP: 3.56
• TPSA: 207.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.14
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-4-[(2S,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-(dimethylamino)-6-methyloxan-4-yl] piperidine-4-carboxylate?

The IUPAC name of [(2S,3S,4R,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-4-[(2S,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-(dimethylamino)-6-methyloxan-4-yl] piperidine-4-carboxylate (CID 71482782) is [(2S,3S,4R,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-4-[(2S,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-(dimethylamino)-6-methyloxan-4-yl] piperidine-4-carboxylate.

What is the SMILES notation for [(2S,3S,4R,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-4-[(2S,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-(dimethylamino)-6-methyloxan-4-yl] piperidine-4-carboxylate?

The canonical SMILES for [(2S,3S,4R,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-4-[(2S,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-(dimethylamino)-6-methyloxan-4-yl] piperidine-4-carboxylate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](OC(=O)C3CCNCC3)[C@@H]2N(C)C)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of [(2S,3S,4R,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-4-[(2S,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-(dimethylamino)-6-methyloxan-4-yl] piperidine-4-carboxylate?

The InChIKey is YRVZJOUNPLEHOP-FHMMKHSXSA-N. The full InChI is InChI=1S/C46H80N2O15/c1-16-33-46(11,54)38(51)26(4)36(50)24(2)22-44(9,55-14)39(63-43-35(48(12)13)32(21-25(3)57-43)60-42(53)31-17-19-47-20-18-31)27(5)37(28(6)41(52)61-33)62-34-23-45(10,56-15)40(29(7)58-34)59-30(8)49/h24-29,31-35,37-40,43,47,51,54H,16-23H2,1-15H3/t24-,25-,26+,27+,28-,29+,32-,33-,34-,35+,37+,38-,39-,40+,43+,44+,45-,46-/m1/s1.

What are the key properties of [(2S,3S,4R,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-4-[(2S,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-(dimethylamino)-6-methyloxan-4-yl] piperidine-4-carboxylate?

[(2S,3S,4R,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-4-[(2S,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-(dimethylamino)-6-methyloxan-4-yl] piperidine-4-carboxylate has a molecular weight of 901.14 g/mol, XLogP of 3.56, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-4-[(2S,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-(dimethylamino)-6-methyloxan-4-yl] piperidine-4-carboxylate is sourced from PubChem (CID 71482782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).