(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,21R)-12-[(4S,5R,6R)-6-chloro-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxyoxan-3-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

C46H69ClO14 — CID 129103730

About (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,21R)-12-[(4S,5R,6R)-6-chloro-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxyoxan-3-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,12R,13S,14E,16E,21R)-12-[(4S,5R,6R)-6-chloro-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxyoxan-3-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 129103730) has the molecular formula C46H69ClO14 and a molecular weight of 881.50 g/mol. Its IUPAC name is (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,21R)-12-[(4S,5R,6R)-6-chloro-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxyoxan-3-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,12R,13S,14E,16E,21R)-12-[(4S,5R,6R)-6-chloro-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxyoxan-3-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: 129103730
• Molecular Formula: C46H69ClO14
• Molecular Weight: 881.50 g/mol
• Exact Mass: 880.44
• IUPAC Name: (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,21R)-12-[(4S,5R,6R)-6-chloro-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxyoxan-3-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@@H](Cl)OCC(O[C@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(CC[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)C5OC/C(=C\C=C\[C@@H]3C)C54O)[C@@H]2OC)O[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C46H69ClO14/c1-23(2)38-26(5)15-16-45(61-38)20-31-18-30(60-45)14-13-25(4)39(24(3)11-10-12-29-21-54-42-36(48)27(6)17-32(44(50)57-31)46(29,42)51)58-34-22-55-43(47)41(40(34)53-9)59-35-19-33(52-8)37(49)28(7)56-35/h10-13,17,23-24,26,28,30-43,48-49,51H,14-16,18-22H2,1-9H3/b11-10+,25-13+,29-12+/t24-,26-,28-,30+,31-,32-,33-,34?,35-,36+,37-,38+,39+,40-,41+,42?,43-,45+,46?/m0/s1
• InChIKey: FVTKCCXWZGGWJR-GEPSKASQSA-N
• XLogP: 5.04
• TPSA: 170.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.50
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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,12R,13S,14E,16E,21R)-12-[(4S,5R,6R)-6-chloro-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxyoxan-3-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,12R,13S,14E,16E,21R)-12-[(4S,5R,6R)-6-chloro-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxyoxan-3-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 129103730) is (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,21R)-12-[(4S,5R,6R)-6-chloro-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxyoxan-3-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,12R,13S,14E,16E,21R)-12-[(4S,5R,6R)-6-chloro-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxyoxan-3-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,12R,13S,14E,16E,21R)-12-[(4S,5R,6R)-6-chloro-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxyoxan-3-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@@H](Cl)OCC(O[C@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(CC[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)C5OC/C(=C\C=C\[C@@H]3C)C54O)[C@@H]2OC)O[C@@H](C)[C@@H]1O.

What is the InChIKey of (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,21R)-12-[(4S,5R,6R)-6-chloro-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxyoxan-3-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 FVTKCCXWZGGWJR-GEPSKASQSA-N. The full InChI is InChI=1S/C46H69ClO14/c1-23(2)38-26(5)15-16-45(61-38)20-31-18-30(60-45)14-13-25(4)39(24(3)11-10-12-29-21-54-42-36(48)27(6)17-32(44(50)57-31)46(29,42)51)58-34-22-55-43(47)41(40(34)53-9)59-35-19-33(52-8)37(49)28(7)56-35/h10-13,17,23-24,26,28,30-43,48-49,51H,14-16,18-22H2,1-9H3/b11-10+,25-13+,29-12+/t24-,26-,28-,30+,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,12R,13S,14E,16E,21R)-12-[(4S,5R,6R)-6-chloro-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxyoxan-3-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,12R,13S,14E,16E,21R)-12-[(4S,5R,6R)-6-chloro-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxyoxan-3-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 881.50 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 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,12R,13S,14E,16E,21R)-12-[(4S,5R,6R)-6-chloro-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxyoxan-3-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 129103730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).