(1'R,2R,3S,4'S,6S,8'R,21'R,24'R)-24'-hydroxy-12'-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene]-2'-one

C49H76O14 — CID 91231831

IUPAC(1'R,2R,3S,4'S,6S,8'R,21'R,24'R)-24'-hydroxy-12'-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene]-2'-one
SMILESCO[C@H]1C(C)[C@H](OC2C(C)=CC[C@@H]3C[C@@H](C[C@]4(C=C[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](OC)C4OCC(CC=CC2C)[C@]43O)O[C@@H](C)C1O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1
InChIInChI=1S/C49H76O14/c1-25(2)40-28(5)18-19-48(63-40)23-35-21-34(62-48)17-16-27(4)41(26(3)14-13-15-33-24-56-45-42(54-11)29(6)20-36(46(51)59-35)49(33,45)52)61-47-30(7)43(55-12)44(32(9)58-47)60-38-22-37(53-10)39(50)31(8)57-38/h13-14,16,18-20,25-26,28,30-45,47,50,52H,15,17,21-24H2,1-12H3/t26?,28-,30?,31-,32-,33?,34+,35-,36-,37-,38-,39-,40+,41?,42+,43-,44?,45?,47-,48+,49+/m0/s1
InChIKeyQCCHSASHPVFBFM-DZTAWHDSSA-N
MW889.13 g/mol
LogP5.97
Rot. Bonds8

About (1'R,2R,3S,4'S,6S,8'R,21'R,24'R)-24'-hydroxy-12'-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene]-2'-one

(1'R,2R,3S,4'S,6S,8'R,21'R,24'R)-24'-hydroxy-12'-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene]-2'-one (PubChem CID 91231831) has the molecular formula C49H76O14 and a molecular weight of 889.13 g/mol. Its IUPAC name is (1'R,2R,3S,4'S,6S,8'R,21'R,24'R)-24'-hydroxy-12'-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene]-2'-one.

Molecular Properties

Compound Name(1'R,2R,3S,4'S,6S,8'R,21'R,24'R)-24'-hydroxy-12'-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene]-2'-one
PubChem CID91231831
Molecular FormulaC49H76O14
Molecular Weight889.13 g/mol
Exact Mass888.52
IUPAC Name(1'R,2R,3S,4'S,6S,8'R,21'R,24'R)-24'-hydroxy-12'-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene]-2'-one
SMILESCO[C@H]1C(C)[C@H](OC2C(C)=CC[C@@H]3C[C@@H](C[C@]4(C=C[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](OC)C4OCC(CC=CC2C)[C@]43O)O[C@@H](C)C1O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1
InChIInChI=1S/C49H76O14/c1-25(2)40-28(5)18-19-48(63-40)23-35-21-34(62-48)17-16-27(4)41(26(3)14-13-15-33-24-56-45-42(54-11)29(6)20-36(46(51)59-35)49(33,45)52)61-47-30(7)43(55-12)44(32(9)58-47)60-38-22-37(53-10)39(50)31(8)57-38/h13-14,16,18-20,25-26,28,30-45,47,50,52H,15,17,21-24H2,1-12H3/t26?,28-,30?,31-,32-,33?,34+,35-,36-,37-,38-,39-,40+,41?,42+,43-,44?,45?,47-,48+,49+/m0/s1
InChIKeyQCCHSASHPVFBFM-DZTAWHDSSA-N
XLogP5.97
TPSA159.06 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.13
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (1'R,2R,3S,4'S,6S,8'R,21'R,24'R)-24'-hydroxy-12'-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2R,3S,4'S,6S,8'R,21'R,24'R)-24'-hydroxy-12'-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene]-2'-one?
The IUPAC name of (1'R,2R,3S,4'S,6S,8'R,21'R,24'R)-24'-hydroxy-12'-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene]-2'-one (CID 91231831) is (1'R,2R,3S,4'S,6S,8'R,21'R,24'R)-24'-hydroxy-12'-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene]-2'-one.
What is the SMILES notation for (1'R,2R,3S,4'S,6S,8'R,21'R,24'R)-24'-hydroxy-12'-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene]-2'-one?
The canonical SMILES for (1'R,2R,3S,4'S,6S,8'R,21'R,24'R)-24'-hydroxy-12'-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene]-2'-one is CO[C@H]1C(C)[C@H](OC2C(C)=CC[C@@H]3C[C@@H](C[C@]4(C=C[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](OC)C4OCC(CC=CC2C)[C@]43O)O[C@@H](C)C1O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1.
What is the InChIKey of (1'R,2R,3S,4'S,6S,8'R,21'R,24'R)-24'-hydroxy-12'-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene]-2'-one?
The InChIKey is QCCHSASHPVFBFM-DZTAWHDSSA-N. The full InChI is InChI=1S/C49H76O14/c1-25(2)40-28(5)18-19-48(63-40)23-35-21-34(62-48)17-16-27(4)41(26(3)14-13-15-33-24-56-45-42(54-11)29(6)20-36(46(51)59-35)49(33,45)52)61-47-30(7)43(55-12)44(32(9)58-47)60-38-22-37(53-10)39(50)31(8)57-38/h13-14,16,18-20,25-26,28,30-45,47,50,52H,15,17,21-24H2,1-12H3/t26?,28-,30?,31-,32-,33?,34+,35-,36-,37-,38-,39-,40+,41?,42+,43-,44?,45?,47-,48+,49+/m0/s1.
What are the key properties of (1'R,2R,3S,4'S,6S,8'R,21'R,24'R)-24'-hydroxy-12'-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene]-2'-one?
(1'R,2R,3S,4'S,6S,8'R,21'R,24'R)-24'-hydroxy-12'-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene]-2'-one has a molecular weight of 889.13 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2R,3S,4'S,6S,8'R,21'R,24'R)-24'-hydroxy-12'-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene]-2'-one is sourced from PubChem (CID 91231831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).