[(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,9E,11R,15E,17S,18S)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15-dien-11-yl]oxy]-2-methyloxan-4-yl] carbamate

C41H69NO11 — CID 164615838

IUPAC[(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,9E,11R,15E,17S,18S)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15-dien-11-yl]oxy]-2-methyloxan-4-yl] carbamate
SMILESCCC(=O)[C@@H](C)[C@@H](O)[C@H](C)C[C@@H](C)[C@H]1OC(=O)C[C@@]2(O)CC[C@H](C)[C@H](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[C@H]1C
InChIInChI=1S/C41H69NO11/c1-10-32(43)29(8)36(45)26(5)20-28(7)38-27(6)19-23(2)15-16-31(50-35-21-33(51-40(42)47)37(46)30(9)49-35)14-12-11-13-24(3)39-25(4)17-18-41(48,53-39)22-34(44)52-38/h13,15-16,23,25-31,33,35-39,45-46,48H,10-12,14,17-22H2,1-9H3,(H2,42,47)/b16-15+,24-13+/t23-,25-,26+,27+,28+,29+,30+,31+,33+,35-,36-,37+,38-,39+,41+/m0/s1
InChIKeyPMEADYZYXDZDMH-NSQNEOGTSA-N
MW752.00 g/mol
LogP6.12
Rot. Bonds10

About [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,9E,11R,15E,17S,18S)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15-dien-11-yl]oxy]-2-methyloxan-4-yl] carbamate

[(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,9E,11R,15E,17S,18S)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15-dien-11-yl]oxy]-2-methyloxan-4-yl] carbamate (PubChem CID 164615838) has the molecular formula C41H69NO11 and a molecular weight of 752.00 g/mol. Its IUPAC name is [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,9E,11R,15E,17S,18S)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15-dien-11-yl]oxy]-2-methyloxan-4-yl] carbamate.

Molecular Properties

Compound Name[(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,9E,11R,15E,17S,18S)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15-dien-11-yl]oxy]-2-methyloxan-4-yl] carbamate
PubChem CID164615838
Molecular FormulaC41H69NO11
Molecular Weight752.00 g/mol
Exact Mass751.49
IUPAC Name[(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,9E,11R,15E,17S,18S)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15-dien-11-yl]oxy]-2-methyloxan-4-yl] carbamate
SMILESCCC(=O)[C@@H](C)[C@@H](O)[C@H](C)C[C@@H](C)[C@H]1OC(=O)C[C@@]2(O)CC[C@H](C)[C@H](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[C@H]1C
InChIInChI=1S/C41H69NO11/c1-10-32(43)29(8)36(45)26(5)20-28(7)38-27(6)19-23(2)15-16-31(50-35-21-33(51-40(42)47)37(46)30(9)49-35)14-12-11-13-24(3)39-25(4)17-18-41(48,53-39)22-34(44)52-38/h13,15-16,23,25-31,33,35-39,45-46,48H,10-12,14,17-22H2,1-9H3,(H2,42,47)/b16-15+,24-13+/t23-,25-,26+,27+,28+,29+,30+,31+,33+,35-,36-,37+,38-,39+,41+/m0/s1
InChIKeyPMEADYZYXDZDMH-NSQNEOGTSA-N
XLogP6.12
TPSA184.07 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.00
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,9E,11R,15E,17S,18S)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15-dien-11-yl]oxy]-2-methyloxan-4-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,9E,11R,15E,17S,18S)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15-dien-11-yl]oxy]-2-methyloxan-4-yl] carbamate?
The IUPAC name of [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,9E,11R,15E,17S,18S)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15-dien-11-yl]oxy]-2-methyloxan-4-yl] carbamate (CID 164615838) is [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,9E,11R,15E,17S,18S)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15-dien-11-yl]oxy]-2-methyloxan-4-yl] carbamate.
What is the SMILES notation for [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,9E,11R,15E,17S,18S)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15-dien-11-yl]oxy]-2-methyloxan-4-yl] carbamate?
The canonical SMILES for [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,9E,11R,15E,17S,18S)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15-dien-11-yl]oxy]-2-methyloxan-4-yl] carbamate is CCC(=O)[C@@H](C)[C@@H](O)[C@H](C)C[C@@H](C)[C@H]1OC(=O)C[C@@]2(O)CC[C@H](C)[C@H](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[C@H]1C.
What is the InChIKey of [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,9E,11R,15E,17S,18S)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15-dien-11-yl]oxy]-2-methyloxan-4-yl] carbamate?
The InChIKey is PMEADYZYXDZDMH-NSQNEOGTSA-N. The full InChI is InChI=1S/C41H69NO11/c1-10-32(43)29(8)36(45)26(5)20-28(7)38-27(6)19-23(2)15-16-31(50-35-21-33(51-40(42)47)37(46)30(9)49-35)14-12-11-13-24(3)39-25(4)17-18-41(48,53-39)22-34(44)52-38/h13,15-16,23,25-31,33,35-39,45-46,48H,10-12,14,17-22H2,1-9H3,(H2,42,47)/b16-15+,24-13+/t23-,25-,26+,27+,28+,29+,30+,31+,33+,35-,36-,37+,38-,39+,41+/m0/s1.
What are the key properties of [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,9E,11R,15E,17S,18S)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15-dien-11-yl]oxy]-2-methyloxan-4-yl] carbamate?
[(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,9E,11R,15E,17S,18S)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15-dien-11-yl]oxy]-2-methyloxan-4-yl] carbamate has a molecular weight of 752.00 g/mol, XLogP of 6.12, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,9E,11R,15E,17S,18S)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15-dien-11-yl]oxy]-2-methyloxan-4-yl] carbamate is sourced from PubChem (CID 164615838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).