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

C41H54ClNO9 — CID 53243572

IUPAC[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] N-(4-chlorophenyl)carbamate
SMILESCCC(C)[C@H]1OC2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](OC(=O)Nc3ccc(Cl)cc3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIInChI=1S/C41H54ClNO9/c1-7-23(2)36-26(5)17-18-40(52-36)21-32-20-31(51-40)16-11-25(4)35(50-39(46)43-30-14-12-29(42)13-15-30)24(3)9-8-10-28-22-48-37-34(44)27(6)19-33(38(45)49-32)41(28,37)47/h8-15,19,23-24,26,31-37,44,47H,7,16-18,20-22H2,1-6H3,(H,43,46)/b9-8+,25-11+,28-10+/t23?,24-,26-,31+,32-,33-,34+,35-,36+,37+,40?,41+/m0/s1
InChIKeyDTIDSFUSUGEJOX-BUBUAGRJSA-N
MW740.33 g/mol
LogP7.44
Rot. Bonds4

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

[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] N-(4-chlorophenyl)carbamate (PubChem CID 53243572) has the molecular formula C41H54ClNO9 and a molecular weight of 740.33 g/mol. Its IUPAC name is [(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] N-(4-chlorophenyl)carbamate
PubChem CID53243572
Molecular FormulaC41H54ClNO9
Molecular Weight740.33 g/mol
Exact Mass739.35
IUPAC Name[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] N-(4-chlorophenyl)carbamate
SMILESCCC(C)[C@H]1OC2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](OC(=O)Nc3ccc(Cl)cc3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIInChI=1S/C41H54ClNO9/c1-7-23(2)36-26(5)17-18-40(52-36)21-32-20-31(51-40)16-11-25(4)35(50-39(46)43-30-14-12-29(42)13-15-30)24(3)9-8-10-28-22-48-37-34(44)27(6)19-33(38(45)49-32)41(28,37)47/h8-15,19,23-24,26,31-37,44,47H,7,16-18,20-22H2,1-6H3,(H,43,46)/b9-8+,25-11+,28-10+/t23?,24-,26-,31+,32-,33-,34+,35-,36+,37+,40?,41+/m0/s1
InChIKeyDTIDSFUSUGEJOX-BUBUAGRJSA-N
XLogP7.44
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.33
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] N-(4-chlorophenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] N-(4-chlorophenyl)carbamate?
The IUPAC name of [(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] N-(4-chlorophenyl)carbamate (CID 53243572) is [(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] N-(4-chlorophenyl)carbamate?
The canonical SMILES for [(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] N-(4-chlorophenyl)carbamate is CCC(C)[C@H]1OC2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](OC(=O)Nc3ccc(Cl)cc3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.
What is the InChIKey of [(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] N-(4-chlorophenyl)carbamate?
The InChIKey is DTIDSFUSUGEJOX-BUBUAGRJSA-N. The full InChI is InChI=1S/C41H54ClNO9/c1-7-23(2)36-26(5)17-18-40(52-36)21-32-20-31(51-40)16-11-25(4)35(50-39(46)43-30-14-12-29(42)13-15-30)24(3)9-8-10-28-22-48-37-34(44)27(6)19-33(38(45)49-32)41(28,37)47/h8-15,19,23-24,26,31-37,44,47H,7,16-18,20-22H2,1-6H3,(H,43,46)/b9-8+,25-11+,28-10+/t23?,24-,26-,31+,32-,33-,34+,35-,36+,37+,40?,41+/m0/s1.
What are the key properties of [(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] N-(4-chlorophenyl)carbamate?
[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] N-(4-chlorophenyl)carbamate has a molecular weight of 740.33 g/mol, XLogP of 7.44, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 53243572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).