[(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-21-(3-methylbenzoyl)oxy-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-methylbenzoate

About [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-21-(3-methylbenzoyl)oxy-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-methylbenzoate

[(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-21-(3-methylbenzoyl)oxy-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-methylbenzoate (PubChem CID 171992524) has the molecular formula C50H62O10 and a molecular weight of 823.04 g/mol. Its IUPAC name is [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-21-(3-methylbenzoyl)oxy-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-methylbenzoate.

Molecular Properties

Compound Name	[(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-21-(3-methylbenzoyl)oxy-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-methylbenzoate
PubChem CID	171992524
Molecular Formula	C50H62O10
Molecular Weight	823.04 g/mol
Exact Mass	822.43
IUPAC Name	[(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-21-(3-methylbenzoyl)oxy-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-methylbenzoate
SMILES	CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](OC(=O)c3cccc(C)c3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](OC(=O)c5cccc(C)c5)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChI	InChI=1S/C50H62O10/c1-9-31(4)43-34(7)21-22-49(60-43)27-40-26-39(59-49)20-19-33(6)42(57-46(51)36-16-10-13-29(2)23-36)32(5)15-12-18-38-28-55-45-44(58-47(52)37-17-11-14-30(3)24-37)35(8)25-41(48(53)56-40)50(38,45)54/h10-19,23-25,31-32,34,39-45,54H,9,20-22,26-28H2,1-8H3/b15-12+,33-19+,38-18+/t31-,32-,34-,39+,40-,41-,42-,43+,44+,45+,49+,50+/m0/s1
InChIKey	GPMYQHKLDOGXLY-BUJOIDBTSA-N
XLogP	8.88
TPSA	126.82 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	60
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.04
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

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)-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-21-(3-methylbenzoyl)oxy-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-methylbenzoate?

The IUPAC name of [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-21-(3-methylbenzoyl)oxy-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-methylbenzoate (CID 171992524) is [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-21-(3-methylbenzoyl)oxy-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-methylbenzoate.

What is the SMILES notation for [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-21-(3-methylbenzoyl)oxy-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-methylbenzoate?

The canonical SMILES for [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-21-(3-methylbenzoyl)oxy-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-methylbenzoate is CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](OC(=O)c3cccc(C)c3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](OC(=O)c5cccc(C)c5)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.

What is the InChIKey of [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-21-(3-methylbenzoyl)oxy-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-methylbenzoate?

The InChIKey is GPMYQHKLDOGXLY-BUJOIDBTSA-N. The full InChI is InChI=1S/C50H62O10/c1-9-31(4)43-34(7)21-22-49(60-43)27-40-26-39(59-49)20-19-33(6)42(57-46(51)36-16-10-13-29(2)23-36)32(5)15-12-18-38-28-55-45-44(58-47(52)37-17-11-14-30(3)24-37)35(8)25-41(48(53)56-40)50(38,45)54/h10-19,23-25,31-32,34,39-45,54H,9,20-22,26-28H2,1-8H3/b15-12+,33-19+,38-18+/t31-,32-,34-,39+,40-,41-,42-,43+,44+,45+,49+,50+/m0/s1.

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

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)-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-21-(3-methylbenzoyl)oxy-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-methylbenzoate is sourced from PubChem (CID 171992524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).