[(2R,3R,4R,6R)-6-[[(5R,6R,7S,8S,9E,11R,15E)-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] carbamate

C41H65NO12 — CID 171038235

IUPAC[(2R,3R,4R,6R)-6-[[(5R,6R,7S,8S,9E,11R,15E)-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] carbamate
SMILESCCC(=O)C1(C)OC1[C@H](C)C[C@@H](C)[C@H]1OC(=O)CC2(O)CC=C(C)C(O2)/C(C)=C/CCC[C@@H](O[C@H]2C[C@@H](OC(N)=O)[C@H](O)[C@@H](C)O2)/C=C/[C@H](C)[C@H](O)[C@H]1C
InChIInChI=1S/C41H65NO12/c1-10-31(43)40(9)38(54-40)26(6)19-25(5)37-27(7)34(45)22(2)15-16-29(50-33-20-30(51-39(42)47)35(46)28(8)49-33)14-12-11-13-23(3)36-24(4)17-18-41(48,53-36)21-32(44)52-37/h13,15-17,22,25-30,33-38,45-46,48H,10-12,14,18-21H2,1-9H3,(H2,42,47)/b16-15+,23-13+/t22-,25+,26+,27+,28+,29+,30+,33-,34-,35+,36?,37+,38?,40?,41?/m0/s1
InChIKeyVROYMKJUVCKXBU-CZJKUPKPSA-N
MW763.97 g/mol
LogP5.18
Rot. Bonds9

About [(2R,3R,4R,6R)-6-[[(5R,6R,7S,8S,9E,11R,15E)-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] carbamate

[(2R,3R,4R,6R)-6-[[(5R,6R,7S,8S,9E,11R,15E)-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] carbamate (PubChem CID 171038235) has the molecular formula C41H65NO12 and a molecular weight of 763.97 g/mol. Its IUPAC name is [(2R,3R,4R,6R)-6-[[(5R,6R,7S,8S,9E,11R,15E)-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] carbamate.

Molecular Properties

Compound Name[(2R,3R,4R,6R)-6-[[(5R,6R,7S,8S,9E,11R,15E)-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] carbamate
PubChem CID171038235
Molecular FormulaC41H65NO12
Molecular Weight763.97 g/mol
Exact Mass763.45
IUPAC Name[(2R,3R,4R,6R)-6-[[(5R,6R,7S,8S,9E,11R,15E)-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] carbamate
SMILESCCC(=O)C1(C)OC1[C@H](C)C[C@@H](C)[C@H]1OC(=O)CC2(O)CC=C(C)C(O2)/C(C)=C/CCC[C@@H](O[C@H]2C[C@@H](OC(N)=O)[C@H](O)[C@@H](C)O2)/C=C/[C@H](C)[C@H](O)[C@H]1C
InChIInChI=1S/C41H65NO12/c1-10-31(43)40(9)38(54-40)26(6)19-25(5)37-27(7)34(45)22(2)15-16-29(50-33-20-30(51-39(42)47)35(46)28(8)49-33)14-12-11-13-23(3)36-24(4)17-18-41(48,53-36)21-32(44)52-37/h13,15-17,22,25-30,33-38,45-46,48H,10-12,14,18-21H2,1-9H3,(H2,42,47)/b16-15+,23-13+/t22-,25+,26+,27+,28+,29+,30+,33-,34-,35+,36?,37+,38?,40?,41?/m0/s1
InChIKeyVROYMKJUVCKXBU-CZJKUPKPSA-N
XLogP5.18
TPSA196.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.97
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,6R)-6-[[(5R,6R,7S,8S,9E,11R,15E)-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6R)-6-[[(5R,6R,7S,8S,9E,11R,15E)-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] carbamate?
The IUPAC name of [(2R,3R,4R,6R)-6-[[(5R,6R,7S,8S,9E,11R,15E)-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] carbamate (CID 171038235) is [(2R,3R,4R,6R)-6-[[(5R,6R,7S,8S,9E,11R,15E)-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] carbamate.
What is the SMILES notation for [(2R,3R,4R,6R)-6-[[(5R,6R,7S,8S,9E,11R,15E)-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] carbamate?
The canonical SMILES for [(2R,3R,4R,6R)-6-[[(5R,6R,7S,8S,9E,11R,15E)-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] carbamate is CCC(=O)C1(C)OC1[C@H](C)C[C@@H](C)[C@H]1OC(=O)CC2(O)CC=C(C)C(O2)/C(C)=C/CCC[C@@H](O[C@H]2C[C@@H](OC(N)=O)[C@H](O)[C@@H](C)O2)/C=C/[C@H](C)[C@H](O)[C@H]1C.
What is the InChIKey of [(2R,3R,4R,6R)-6-[[(5R,6R,7S,8S,9E,11R,15E)-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] carbamate?
The InChIKey is VROYMKJUVCKXBU-CZJKUPKPSA-N. The full InChI is InChI=1S/C41H65NO12/c1-10-31(43)40(9)38(54-40)26(6)19-25(5)37-27(7)34(45)22(2)15-16-29(50-33-20-30(51-39(42)47)35(46)28(8)49-33)14-12-11-13-23(3)36-24(4)17-18-41(48,53-36)21-32(44)52-37/h13,15-17,22,25-30,33-38,45-46,48H,10-12,14,18-21H2,1-9H3,(H2,42,47)/b16-15+,23-13+/t22-,25+,26+,27+,28+,29+,30+,33-,34-,35+,36?,37+,38?,40?,41?/m0/s1.
What are the key properties of [(2R,3R,4R,6R)-6-[[(5R,6R,7S,8S,9E,11R,15E)-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] carbamate?
[(2R,3R,4R,6R)-6-[[(5R,6R,7S,8S,9E,11R,15E)-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] carbamate has a molecular weight of 763.97 g/mol, XLogP of 5.18, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,6R)-6-[[(5R,6R,7S,8S,9E,11R,15E)-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] carbamate is sourced from PubChem (CID 171038235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).