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

C47H75NO15 — CID 22836761

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

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4R,5R,6S,7R,9R,11S,12R,13S,14S)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate (PubChem CID 22836761) has the molecular formula C47H75NO15 and a molecular weight of 894.11 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4R,5R,6S,7R,9R,11S,12R,13S,14S)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4R,5R,6S,7R,9R,11S,12R,13S,14S)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate
• PubChem CID: 22836761
• Molecular Formula: C47H75NO15
• Molecular Weight: 894.11 g/mol
• Exact Mass: 893.51
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4R,5R,6S,7R,9R,11S,12R,13S,14S)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate
• SMILES: CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)OCc3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@H](C)C[C@@H](C)C(=O)[C@@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C47H75NO15/c1-15-35-47(11,54)41(51)28(5)37(50)25(2)21-26(3)38(62-44-40(59-32(9)49)34(48(12)13)22-27(4)57-44)29(6)39(30(7)43(52)60-35)61-36-23-46(10,55-14)42(31(8)58-36)63-45(53)56-24-33-19-17-16-18-20-33/h16-20,25-31,34-36,38-42,44,51,54H,15,21-24H2,1-14H3/t25-,26-,27-,28-,29-,30-,31+,34+,35+,36+,38+,39-,40-,41-,42+,44+,46-,47-/m1/s1
• InChIKey: UWLYWZFWFLJSSB-UNSDBCQRSA-N
• XLogP: 5.60
• TPSA: 195.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.11
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4R,5R,6S,7R,9R,11S,12R,13S,14S)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate (CID 22836761) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4R,5R,6S,7R,9R,11S,12R,13S,14S)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate.

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

The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4R,5R,6S,7R,9R,11S,12R,13S,14S)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate is CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)OCc3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@H](C)C[C@@H](C)C(=O)[C@@H](C)[C@@H](O)[C@]1(C)O.

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

The InChIKey is UWLYWZFWFLJSSB-UNSDBCQRSA-N. The full InChI is InChI=1S/C47H75NO15/c1-15-35-47(11,54)41(51)28(5)37(50)25(2)21-26(3)38(62-44-40(59-32(9)49)34(48(12)13)22-27(4)57-44)29(6)39(30(7)43(52)60-35)61-36-23-46(10,55-14)42(31(8)58-36)63-45(53)56-24-33-19-17-16-18-20-33/h16-20,25-31,34-36,38-42,44,51,54H,15,21-24H2,1-14H3/t25-,26-,27-,28-,29-,30-,31+,34+,35+,36+,38+,39-,40-,41-,42+,44+,46-,47-/m1/s1.

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

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4R,5R,6S,7R,9R,11S,12R,13S,14S)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate has a molecular weight of 894.11 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4R,5R,6S,7R,9R,11S,12R,13S,14S)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 22836761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).