(1R,4S,4'S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-4',21,24-trihydroxy-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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

C41H62O12 — CID 171123790

About (1R,4S,4'S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-4',21,24-trihydroxy-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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,4S,4'S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-4',21,24-trihydroxy-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 171123790) has the molecular formula C41H62O12 and a molecular weight of 746.94 g/mol. Its IUPAC name is (1R,4S,4'S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-4',21,24-trihydroxy-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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,4S,4'S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-4',21,24-trihydroxy-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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: 171123790
• Molecular Formula: C41H62O12
• Molecular Weight: 746.94 g/mol
• Exact Mass: 746.42
• IUPAC Name: (1R,4S,4'S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-4',21,24-trihydroxy-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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(C[C@@H]3C[C@@H](C/C=C(\C)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C
• InChI: InChI=1S/C41H62O12/c1-9-21(2)37-25(6)31(42)19-40(53-37)18-29-16-28(52-40)14-13-23(4)36(51-33-17-32(47-8)35(44)26(7)49-33)22(3)11-10-12-27-20-48-38-34(43)24(5)15-30(39(45)50-29)41(27,38)46/h10-13,15,21-22,25-26,28-38,42-44,46H,9,14,16-20H2,1-8H3/b11-10+,23-13+,27-12+/t21?,22-,25-,26-,28+,29-,30-,31-,32-,33-,34+,35-,36-,37+,38+,40?,41+/m0/s1
• InChIKey: AIAMVBSMPZPBPX-ROIAXYFFSA-N
• XLogP: 4.04
• TPSA: 162.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.94
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4S,4'S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-4',21,24-trihydroxy-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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,4S,4'S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-4',21,24-trihydroxy-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 171123790) is (1R,4S,4'S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-4',21,24-trihydroxy-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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,4S,4'S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-4',21,24-trihydroxy-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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,4S,4'S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-4',21,24-trihydroxy-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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(C[C@@H]3C[C@@H](C/C=C(\C)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C.

What is the InChIKey of (1R,4S,4'S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-4',21,24-trihydroxy-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 AIAMVBSMPZPBPX-ROIAXYFFSA-N. The full InChI is InChI=1S/C41H62O12/c1-9-21(2)37-25(6)31(42)19-40(53-37)18-29-16-28(52-40)14-13-23(4)36(51-33-17-32(47-8)35(44)26(7)49-33)22(3)11-10-12-27-20-48-38-34(43)24(5)15-30(39(45)50-29)41(27,38)46/h10-13,15,21-22,25-26,28-38,42-44,46H,9,14,16-20H2,1-8H3/b11-10+,23-13+,27-12+/t21?,22-,25-,26-,28+,29-,30-,31-,32-,33-,34+,35-,36-,37+,38+,40?,41+/m0/s1.

What are the key properties of (1R,4S,4'S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-4',21,24-trihydroxy-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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,4S,4'S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-4',21,24-trihydroxy-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 746.94 g/mol, XLogP of 4.04, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,4'S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-4',21,24-trihydroxy-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 171123790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).