(1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-6'-butan-2-yl-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

C57H83F2NO14 — CID 10124271

About (1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-6'-butan-2-yl-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

(1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-6'-butan-2-yl-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one (PubChem CID 10124271) has the molecular formula C57H83F2NO14 and a molecular weight of 1044.28 g/mol. Its IUPAC name is (1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-6'-butan-2-yl-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one.

Molecular Properties

• Compound Name: (1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-6'-butan-2-yl-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
• PubChem CID: 10124271
• Molecular Formula: C57H83F2NO14
• Molecular Weight: 1044.28 g/mol
• Exact Mass: 1043.58
• IUPAC Name: (1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-6'-butan-2-yl-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
• SMILES: CCC(C)[C@H]1OC2(CC[C@@H]1C)CC1CC(C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](N(C)Cc5ccc(OC(F)F)cc5)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\COC4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
• InChI: InChI=1S/C57H83F2NO14/c1-12-31(2)51-34(5)22-23-56(74-51)28-42-25-41(73-56)19-16-33(4)50(32(3)14-13-15-39-30-66-53-49(61)35(6)24-43(54(62)69-42)57(39,53)63)71-47-27-45(65-11)52(37(8)68-47)72-46-26-44(64-10)48(36(7)67-46)60(9)29-38-17-20-40(21-18-38)70-55(58)59/h13-18,20-21,24,31-32,34,36-37,41-53,55,61,63H,12,19,22-23,25-30H2,1-11H3/b14-13+,33-16+,39-15+/t31?,32-,34-,36-,37-,41?,42?,43-,44-,45-,46-,47-,48+,49+,50-,51+,52-,53?,56?,57+/m0/s1
• InChIKey: ZJYFWZSRXJGNDD-DGHXKBAKSA-N
• XLogP: 8.34
• TPSA: 162.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.28
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-6'-butan-2-yl-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?

The IUPAC name of (1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-6'-butan-2-yl-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one (CID 10124271) is (1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-6'-butan-2-yl-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one.

What is the SMILES notation for (1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-6'-butan-2-yl-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?

The canonical SMILES for (1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-6'-butan-2-yl-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one is CCC(C)[C@H]1OC2(CC[C@@H]1C)CC1CC(C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](N(C)Cc5ccc(OC(F)F)cc5)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\COC4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.

What is the InChIKey of (1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-6'-butan-2-yl-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?

The InChIKey is ZJYFWZSRXJGNDD-DGHXKBAKSA-N. The full InChI is InChI=1S/C57H83F2NO14/c1-12-31(2)51-34(5)22-23-56(74-51)28-42-25-41(73-56)19-16-33(4)50(32(3)14-13-15-39-30-66-53-49(61)35(6)24-43(54(62)69-42)57(39,53)63)71-47-27-45(65-11)52(37(8)68-47)72-46-26-44(64-10)48(36(7)67-46)60(9)29-38-17-20-40(21-18-38)70-55(58)59/h13-18,20-21,24,31-32,34,36-37,41-53,55,61,63H,12,19,22-23,25-30H2,1-11H3/b14-13+,33-16+,39-15+/t31?,32-,34-,36-,37-,41?,42?,43-,44-,45-,46-,47-,48+,49+,50-,51+,52-,53?,56?,57+/m0/s1.

What are the key properties of (1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-6'-butan-2-yl-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?

(1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-6'-butan-2-yl-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one has a molecular weight of 1044.28 g/mol, XLogP of 8.34, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-6'-butan-2-yl-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one is sourced from PubChem (CID 10124271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).