(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

C46H70O14 — CID 155491046

About (1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one (PubChem CID 155491046) has the molecular formula C46H70O14 and a molecular weight of 847.05 g/mol. Its IUPAC name is (1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[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,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
• PubChem CID: 155491046
• Molecular Formula: C46H70O14
• Molecular Weight: 847.05 g/mol
• Exact Mass: 846.48
• IUPAC Name: (1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
• SMILES: CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O[C@H]1C[C@H](O)[C@@H](O)[C@H](C)O1
• InChI: InChI=1S/C46H70O14/c1-23(2)40-26(5)15-16-45(60-40)21-32-18-31(59-45)14-13-25(4)41(57-37-20-35(52-9)42(29(8)55-37)58-36-19-34(47)39(49)28(7)54-36)24(3)11-10-12-30-22-53-43-38(48)27(6)17-33(44(50)56-32)46(30,43)51/h10-13,17,23-24,26,28-29,31-43,47-49,51H,14-16,18-22H2,1-9H3/b11-10+,25-13+,30-12+/t24-,26-,28-,29-,31+,32-,33-,34-,35-,36-,37-,38+,39-,40+,41-,42-,43+,45+,46+/m0/s1
• InChIKey: FUXJVOKMEQOBGK-HPKHOCSBSA-N
• XLogP: 4.56
• TPSA: 181.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.05
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[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,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one (CID 155491046) is (1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[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,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[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,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one is CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O[C@H]1C[C@H](O)[C@@H](O)[C@H](C)O1.

What is the InChIKey of (1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[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 FUXJVOKMEQOBGK-HPKHOCSBSA-N. The full InChI is InChI=1S/C46H70O14/c1-23(2)40-26(5)15-16-45(60-40)21-32-18-31(59-45)14-13-25(4)41(57-37-20-35(52-9)42(29(8)55-37)58-36-19-34(47)39(49)28(7)54-36)24(3)11-10-12-30-22-53-43-38(48)27(6)17-33(44(50)56-32)46(30,43)51/h10-13,17,23-24,26,28-29,31-43,47-49,51H,14-16,18-22H2,1-9H3/b11-10+,25-13+,30-12+/t24-,26-,28-,29-,31+,32-,33-,34-,35-,36-,37-,38+,39-,40+,41-,42-,43+,45+,46+/m0/s1.

What are the key properties of (1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?

(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[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 847.05 g/mol, XLogP of 4.56, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[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 155491046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).