(3R,4S,5S,6R,7S,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-7-prop-2-ynoxy-oxacyclotetradecan-2-one

C55H102N2O14Si2 — CID 23232149

About (3R,4S,5S,6R,7S,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-7-prop-2-ynoxy-oxacyclotetradecan-2-one

(3R,4S,5S,6R,7S,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-7-prop-2-ynoxy-oxacyclotetradecan-2-one (PubChem CID 23232149) has the molecular formula C55H102N2O14Si2 and a molecular weight of 1071.59 g/mol. Its IUPAC name is (3R,4S,5S,6R,7S,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-7-prop-2-ynoxy-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7S,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-7-prop-2-ynoxy-oxacyclotetradecan-2-one
• PubChem CID: 23232149
• Molecular Formula: C55H102N2O14Si2
• Molecular Weight: 1071.59 g/mol
• Exact Mass: 1070.69
• IUPAC Name: (3R,4S,5S,6R,7S,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-7-prop-2-ynoxy-oxacyclotetradecan-2-one
• SMILES: C#CCO[C@@]1(C)C[C@@H](C)/C(=N\OC2(OC(C)C)CCCCC2)[C@@H](C)[C@@H](O)[C@](C)(O)[C@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[Si](C)(C)C)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O[Si](C)(C)C
• InChI: InChI=1S/C55H102N2O14Si2/c1-23-30-62-53(12)32-35(5)44(56-71-55(68-34(3)4)28-26-25-27-29-55)37(7)47(58)54(13,60)42(24-2)65-50(59)39(9)45(66-43-33-52(11,61-16)49(40(10)64-43)70-73(20,21)22)38(8)48(53)67-51-46(69-72(17,18)19)41(57(14)15)31-36(6)63-51/h1,34-43,45-49,51,58,60H,24-33H2,2-22H3/b56-44+/t35-,36-,37-,38+,39-,40+,41+,42+,43+,45+,46-,47-,48-,49+,51+,52-,53+,54-/m1/s1
• InChIKey: GHFJARWGGWPANT-XBMCNQCLSA-N
• XLogP: 9.05
• TPSA: 174.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.59
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7S,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-7-prop-2-ynoxy-oxacyclotetradecan-2-one?

The IUPAC name of (3R,4S,5S,6R,7S,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-7-prop-2-ynoxy-oxacyclotetradecan-2-one (CID 23232149) is (3R,4S,5S,6R,7S,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-7-prop-2-ynoxy-oxacyclotetradecan-2-one.

What is the SMILES notation for (3R,4S,5S,6R,7S,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-7-prop-2-ynoxy-oxacyclotetradecan-2-one?

The canonical SMILES for (3R,4S,5S,6R,7S,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-7-prop-2-ynoxy-oxacyclotetradecan-2-one is C#CCO[C@@]1(C)C[C@@H](C)/C(=N\OC2(OC(C)C)CCCCC2)[C@@H](C)[C@@H](O)[C@](C)(O)[C@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[Si](C)(C)C)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O[Si](C)(C)C.

What is the InChIKey of (3R,4S,5S,6R,7S,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-7-prop-2-ynoxy-oxacyclotetradecan-2-one?

The InChIKey is GHFJARWGGWPANT-XBMCNQCLSA-N. The full InChI is InChI=1S/C55H102N2O14Si2/c1-23-30-62-53(12)32-35(5)44(56-71-55(68-34(3)4)28-26-25-27-29-55)37(7)47(58)54(13,60)42(24-2)65-50(59)39(9)45(66-43-33-52(11,61-16)49(40(10)64-43)70-73(20,21)22)38(8)48(53)67-51-46(69-72(17,18)19)41(57(14)15)31-36(6)63-51/h1,34-43,45-49,51,58,60H,24-33H2,2-22H3/b56-44+/t35-,36-,37-,38+,39-,40+,41+,42+,43+,45+,46-,47-,48-,49+,51+,52-,53+,54-/m1/s1.

What are the key properties of (3R,4S,5S,6R,7S,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-7-prop-2-ynoxy-oxacyclotetradecan-2-one?

(3R,4S,5S,6R,7S,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-7-prop-2-ynoxy-oxacyclotetradecan-2-one has a molecular weight of 1071.59 g/mol, XLogP of 9.05, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7S,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-7-prop-2-ynoxy-oxacyclotetradecan-2-one is sourced from PubChem (CID 23232149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).