[(2R,3R,6Z,8S,9R,10S,11Z)-3,9-dihydroxy-14-[(2S,3S,4S,5R)-4-(methoxymethoxy)-3,5-dimethyl-6-oxooxan-2-yl]-2,8,10-trimethyltetradeca-6,11-dienyl] carbamate

C27H47NO8 — CID 73348161

IUPAC[(2R,3R,6Z,8S,9R,10S,11Z)-3,9-dihydroxy-14-[(2S,3S,4S,5R)-4-(methoxymethoxy)-3,5-dimethyl-6-oxooxan-2-yl]-2,8,10-trimethyltetradeca-6,11-dienyl] carbamate
SMILESCOCO[C@H]1[C@@H](C)[C@H](CC/C=C\[C@H](C)[C@H](O)[C@@H](C)/C=C\CC[C@@H](O)[C@H](C)COC(N)=O)OC(=O)[C@@H]1C
InChIInChI=1S/C27H47NO8/c1-17(11-7-9-13-22(29)19(3)15-34-27(28)32)24(30)18(2)12-8-10-14-23-20(4)25(35-16-33-6)21(5)26(31)36-23/h7-8,11-12,17-25,29-30H,9-10,13-16H2,1-6H3,(H2,28,32)/b11-7-,12-8-/t17-,18-,19+,20-,21+,22+,23-,24+,25-/m0/s1
InChIKeyXKSHTJZNRZNUHY-IOPFDOBYSA-N
MW513.67 g/mol
LogP3.57
Rot. Bonds16

About [(2R,3R,6Z,8S,9R,10S,11Z)-3,9-dihydroxy-14-[(2S,3S,4S,5R)-4-(methoxymethoxy)-3,5-dimethyl-6-oxooxan-2-yl]-2,8,10-trimethyltetradeca-6,11-dienyl] carbamate

[(2R,3R,6Z,8S,9R,10S,11Z)-3,9-dihydroxy-14-[(2S,3S,4S,5R)-4-(methoxymethoxy)-3,5-dimethyl-6-oxooxan-2-yl]-2,8,10-trimethyltetradeca-6,11-dienyl] carbamate (PubChem CID 73348161) has the molecular formula C27H47NO8 and a molecular weight of 513.67 g/mol. Its IUPAC name is [(2R,3R,6Z,8S,9R,10S,11Z)-3,9-dihydroxy-14-[(2S,3S,4S,5R)-4-(methoxymethoxy)-3,5-dimethyl-6-oxooxan-2-yl]-2,8,10-trimethyltetradeca-6,11-dienyl] carbamate.

Molecular Properties

Compound Name[(2R,3R,6Z,8S,9R,10S,11Z)-3,9-dihydroxy-14-[(2S,3S,4S,5R)-4-(methoxymethoxy)-3,5-dimethyl-6-oxooxan-2-yl]-2,8,10-trimethyltetradeca-6,11-dienyl] carbamate
PubChem CID73348161
Molecular FormulaC27H47NO8
Molecular Weight513.67 g/mol
Exact Mass513.33
IUPAC Name[(2R,3R,6Z,8S,9R,10S,11Z)-3,9-dihydroxy-14-[(2S,3S,4S,5R)-4-(methoxymethoxy)-3,5-dimethyl-6-oxooxan-2-yl]-2,8,10-trimethyltetradeca-6,11-dienyl] carbamate
SMILESCOCO[C@H]1[C@@H](C)[C@H](CC/C=C\[C@H](C)[C@H](O)[C@@H](C)/C=C\CC[C@@H](O)[C@H](C)COC(N)=O)OC(=O)[C@@H]1C
InChIInChI=1S/C27H47NO8/c1-17(11-7-9-13-22(29)19(3)15-34-27(28)32)24(30)18(2)12-8-10-14-23-20(4)25(35-16-33-6)21(5)26(31)36-23/h7-8,11-12,17-25,29-30H,9-10,13-16H2,1-6H3,(H2,28,32)/b11-7-,12-8-/t17-,18-,19+,20-,21+,22+,23-,24+,25-/m0/s1
InChIKeyXKSHTJZNRZNUHY-IOPFDOBYSA-N
XLogP3.57
TPSA137.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.67
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,6Z,8S,9R,10S,11Z)-3,9-dihydroxy-14-[(2S,3S,4S,5R)-4-(methoxymethoxy)-3,5-dimethyl-6-oxooxan-2-yl]-2,8,10-trimethyltetradeca-6,11-dienyl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6Z,8S,9R,10S,11Z)-3,9-dihydroxy-14-[(2S,3S,4S,5R)-4-(methoxymethoxy)-3,5-dimethyl-6-oxooxan-2-yl]-2,8,10-trimethyltetradeca-6,11-dienyl] carbamate?
The IUPAC name of [(2R,3R,6Z,8S,9R,10S,11Z)-3,9-dihydroxy-14-[(2S,3S,4S,5R)-4-(methoxymethoxy)-3,5-dimethyl-6-oxooxan-2-yl]-2,8,10-trimethyltetradeca-6,11-dienyl] carbamate (CID 73348161) is [(2R,3R,6Z,8S,9R,10S,11Z)-3,9-dihydroxy-14-[(2S,3S,4S,5R)-4-(methoxymethoxy)-3,5-dimethyl-6-oxooxan-2-yl]-2,8,10-trimethyltetradeca-6,11-dienyl] carbamate.
What is the SMILES notation for [(2R,3R,6Z,8S,9R,10S,11Z)-3,9-dihydroxy-14-[(2S,3S,4S,5R)-4-(methoxymethoxy)-3,5-dimethyl-6-oxooxan-2-yl]-2,8,10-trimethyltetradeca-6,11-dienyl] carbamate?
The canonical SMILES for [(2R,3R,6Z,8S,9R,10S,11Z)-3,9-dihydroxy-14-[(2S,3S,4S,5R)-4-(methoxymethoxy)-3,5-dimethyl-6-oxooxan-2-yl]-2,8,10-trimethyltetradeca-6,11-dienyl] carbamate is COCO[C@H]1[C@@H](C)[C@H](CC/C=C\[C@H](C)[C@H](O)[C@@H](C)/C=C\CC[C@@H](O)[C@H](C)COC(N)=O)OC(=O)[C@@H]1C.
What is the InChIKey of [(2R,3R,6Z,8S,9R,10S,11Z)-3,9-dihydroxy-14-[(2S,3S,4S,5R)-4-(methoxymethoxy)-3,5-dimethyl-6-oxooxan-2-yl]-2,8,10-trimethyltetradeca-6,11-dienyl] carbamate?
The InChIKey is XKSHTJZNRZNUHY-IOPFDOBYSA-N. The full InChI is InChI=1S/C27H47NO8/c1-17(11-7-9-13-22(29)19(3)15-34-27(28)32)24(30)18(2)12-8-10-14-23-20(4)25(35-16-33-6)21(5)26(31)36-23/h7-8,11-12,17-25,29-30H,9-10,13-16H2,1-6H3,(H2,28,32)/b11-7-,12-8-/t17-,18-,19+,20-,21+,22+,23-,24+,25-/m0/s1.
What are the key properties of [(2R,3R,6Z,8S,9R,10S,11Z)-3,9-dihydroxy-14-[(2S,3S,4S,5R)-4-(methoxymethoxy)-3,5-dimethyl-6-oxooxan-2-yl]-2,8,10-trimethyltetradeca-6,11-dienyl] carbamate?
[(2R,3R,6Z,8S,9R,10S,11Z)-3,9-dihydroxy-14-[(2S,3S,4S,5R)-4-(methoxymethoxy)-3,5-dimethyl-6-oxooxan-2-yl]-2,8,10-trimethyltetradeca-6,11-dienyl] carbamate has a molecular weight of 513.67 g/mol, XLogP of 3.57, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6Z,8S,9R,10S,11Z)-3,9-dihydroxy-14-[(2S,3S,4S,5R)-4-(methoxymethoxy)-3,5-dimethyl-6-oxooxan-2-yl]-2,8,10-trimethyltetradeca-6,11-dienyl] carbamate is sourced from PubChem (CID 73348161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).