[(3R,5S,8S,9R,12R,13S,14S,15R)-6-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-[(4S,5R,6S)-5-acetyloxy-4-ethyl-6-methyloxan-2-yl]oxy-5,9,12,13,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate

C41H67NO14 — CID 45357161

About [(3R,5S,8S,9R,12R,13S,14S,15R)-6-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-[(4S,5R,6S)-5-acetyloxy-4-ethyl-6-methyloxan-2-yl]oxy-5,9,12,13,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate

[(3R,5S,8S,9R,12R,13S,14S,15R)-6-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-[(4S,5R,6S)-5-acetyloxy-4-ethyl-6-methyloxan-2-yl]oxy-5,9,12,13,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate (PubChem CID 45357161) has the molecular formula C41H67NO14 and a molecular weight of 797.98 g/mol. Its IUPAC name is [(3R,5S,8S,9R,12R,13S,14S,15R)-6-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-[(4S,5R,6S)-5-acetyloxy-4-ethyl-6-methyloxan-2-yl]oxy-5,9,12,13,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate.

Molecular Properties

• Compound Name: [(3R,5S,8S,9R,12R,13S,14S,15R)-6-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-[(4S,5R,6S)-5-acetyloxy-4-ethyl-6-methyloxan-2-yl]oxy-5,9,12,13,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate
• PubChem CID: 45357161
• Molecular Formula: C41H67NO14
• Molecular Weight: 797.98 g/mol
• Exact Mass: 797.46
• IUPAC Name: [(3R,5S,8S,9R,12R,13S,14S,15R)-6-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-[(4S,5R,6S)-5-acetyloxy-4-ethyl-6-methyloxan-2-yl]oxy-5,9,12,13,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate
• SMILES: CC[C@H]1CC(O[C@H]2CC(O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
• InChI: InChI=1S/C41H67NO14/c1-14-30-16-34(50-26(8)36(30)53-28(10)44)55-33-17-32(56-40-37(54-29(11)45)31(42(12)13)15-21(3)49-40)20(2)18-41(19-48-41)38(46)24(6)35(52-27(9)43)22(4)25(7)51-39(47)23(33)5/h20-26,30-37,40H,14-19H2,1-13H3/t20-,21+,22-,23+,24+,25+,26-,30-,31-,32?,33-,34?,35-,36-,37+,40-,41+/m0/s1
• InChIKey: UNYPQSLRPBCKKQ-JYZSRGJNSA-N
• XLogP: 4.39
• TPSA: 174.96 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.98
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8S,9R,12R,13S,14S,15R)-6-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-[(4S,5R,6S)-5-acetyloxy-4-ethyl-6-methyloxan-2-yl]oxy-5,9,12,13,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate?

The IUPAC name of [(3R,5S,8S,9R,12R,13S,14S,15R)-6-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-[(4S,5R,6S)-5-acetyloxy-4-ethyl-6-methyloxan-2-yl]oxy-5,9,12,13,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate (CID 45357161) is [(3R,5S,8S,9R,12R,13S,14S,15R)-6-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-[(4S,5R,6S)-5-acetyloxy-4-ethyl-6-methyloxan-2-yl]oxy-5,9,12,13,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate.

What is the SMILES notation for [(3R,5S,8S,9R,12R,13S,14S,15R)-6-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-[(4S,5R,6S)-5-acetyloxy-4-ethyl-6-methyloxan-2-yl]oxy-5,9,12,13,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate?

The canonical SMILES for [(3R,5S,8S,9R,12R,13S,14S,15R)-6-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-[(4S,5R,6S)-5-acetyloxy-4-ethyl-6-methyloxan-2-yl]oxy-5,9,12,13,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate is CC[C@H]1CC(O[C@H]2CC(O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O.

What is the InChIKey of [(3R,5S,8S,9R,12R,13S,14S,15R)-6-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-[(4S,5R,6S)-5-acetyloxy-4-ethyl-6-methyloxan-2-yl]oxy-5,9,12,13,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate?

The InChIKey is UNYPQSLRPBCKKQ-JYZSRGJNSA-N. The full InChI is InChI=1S/C41H67NO14/c1-14-30-16-34(50-26(8)36(30)53-28(10)44)55-33-17-32(56-40-37(54-29(11)45)31(42(12)13)15-21(3)49-40)20(2)18-41(19-48-41)38(46)24(6)35(52-27(9)43)22(4)25(7)51-39(47)23(33)5/h20-26,30-37,40H,14-19H2,1-13H3/t20-,21+,22-,23+,24+,25+,26-,30-,31-,32?,33-,34?,35-,36-,37+,40-,41+/m0/s1.

What are the key properties of [(3R,5S,8S,9R,12R,13S,14S,15R)-6-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-[(4S,5R,6S)-5-acetyloxy-4-ethyl-6-methyloxan-2-yl]oxy-5,9,12,13,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate?

[(3R,5S,8S,9R,12R,13S,14S,15R)-6-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-[(4S,5R,6S)-5-acetyloxy-4-ethyl-6-methyloxan-2-yl]oxy-5,9,12,13,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate has a molecular weight of 797.98 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,8S,9R,12R,13S,14S,15R)-6-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-[(4S,5R,6S)-5-acetyloxy-4-ethyl-6-methyloxan-2-yl]oxy-5,9,12,13,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate is sourced from PubChem (CID 45357161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).