(1R,4S,5'S,6'S,8R,12S,13S,20R,24S)-6'-cyclohexyl-21,24-dihydroxy-12-[(2R,4R,5S)-5-[(2S,4R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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

C50H76O14 — CID 123609875

About (1R,4S,5'S,6'S,8R,12S,13S,20R,24S)-6'-cyclohexyl-21,24-dihydroxy-12-[(2R,4R,5S)-5-[(2S,4R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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,5'S,6'S,8R,12S,13S,20R,24S)-6'-cyclohexyl-21,24-dihydroxy-12-[(2R,4R,5S)-5-[(2S,4R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 123609875) has the molecular formula C50H76O14 and a molecular weight of 901.14 g/mol. Its IUPAC name is (1R,4S,5'S,6'S,8R,12S,13S,20R,24S)-6'-cyclohexyl-21,24-dihydroxy-12-[(2R,4R,5S)-5-[(2S,4R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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,5'S,6'S,8R,12S,13S,20R,24S)-6'-cyclohexyl-21,24-dihydroxy-12-[(2R,4R,5S)-5-[(2S,4R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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: 123609875
• Molecular Formula: C50H76O14
• Molecular Weight: 901.14 g/mol
• Exact Mass: 900.52
• IUPAC Name: (1R,4S,5'S,6'S,8R,12S,13S,20R,24S)-6'-cyclohexyl-21,24-dihydroxy-12-[(2R,4R,5S)-5-[(2S,4R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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: CO[C@@H]1C[C@H](O[C@H]2C(C)O[C@@H](O[C@@H]3C(C)=CC[C@@H]4C[C@@H](CC5(CC[C@H](C)[C@@H](C6CCCCC6)O5)O4)OC(=O)[C@@H]4C=C(C)C(O)[C@H]5OCC(=CC=C[C@@H]3C)[C@]54O)C[C@H]2OC)OC(C)[C@@H]1O
• InChI: InChI=1S/C50H76O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18-20,22-26H2,1-8H3/t27-,29-,31?,32?,35+,36-,37-,38+,39+,40-,41-,42?,43-,44-,45-,46-,47+,49?,50+/m0/s1
• InChIKey: SHZAYAFGTFOOSF-WCNIPRTCSA-N
• XLogP: 6.14
• TPSA: 170.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.14
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
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,6'S,8R,12S,13S,20R,24S)-6'-cyclohexyl-21,24-dihydroxy-12-[(2R,4R,5S)-5-[(2S,4R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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,5'S,6'S,8R,12S,13S,20R,24S)-6'-cyclohexyl-21,24-dihydroxy-12-[(2R,4R,5S)-5-[(2S,4R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 123609875) is (1R,4S,5'S,6'S,8R,12S,13S,20R,24S)-6'-cyclohexyl-21,24-dihydroxy-12-[(2R,4R,5S)-5-[(2S,4R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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,5'S,6'S,8R,12S,13S,20R,24S)-6'-cyclohexyl-21,24-dihydroxy-12-[(2R,4R,5S)-5-[(2S,4R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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,5'S,6'S,8R,12S,13S,20R,24S)-6'-cyclohexyl-21,24-dihydroxy-12-[(2R,4R,5S)-5-[(2S,4R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 CO[C@@H]1C[C@H](O[C@H]2C(C)O[C@@H](O[C@@H]3C(C)=CC[C@@H]4C[C@@H](CC5(CC[C@H](C)[C@@H](C6CCCCC6)O5)O4)OC(=O)[C@@H]4C=C(C)C(O)[C@H]5OCC(=CC=C[C@@H]3C)[C@]54O)C[C@H]2OC)OC(C)[C@@H]1O.

What is the InChIKey of (1R,4S,5'S,6'S,8R,12S,13S,20R,24S)-6'-cyclohexyl-21,24-dihydroxy-12-[(2R,4R,5S)-5-[(2S,4R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 SHZAYAFGTFOOSF-WCNIPRTCSA-N. The full InChI is InChI=1S/C50H76O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18-20,22-26H2,1-8H3/t27-,29-,31?,32?,35+,36-,37-,38+,39+,40-,41-,42?,43-,44-,45-,46-,47+,49?,50+/m0/s1.

What are the key properties of (1R,4S,5'S,6'S,8R,12S,13S,20R,24S)-6'-cyclohexyl-21,24-dihydroxy-12-[(2R,4R,5S)-5-[(2S,4R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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,5'S,6'S,8R,12S,13S,20R,24S)-6'-cyclohexyl-21,24-dihydroxy-12-[(2R,4R,5S)-5-[(2S,4R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 901.14 g/mol, XLogP of 6.14, 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,6'S,8R,12S,13S,20R,24S)-6'-cyclohexyl-21,24-dihydroxy-12-[(2R,4R,5S)-5-[(2S,4R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 123609875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).