[(2R,3S,5R,9S,11R)-2-ethyl-3,5,9,11,13-pentamethyl-6,12,14-trioxo-oxacyclotetradec-3-yl] carbamate

C21H35NO6 — CID 142031596

IUPAC[(2R,3S,5R,9S,11R)-2-ethyl-3,5,9,11,13-pentamethyl-6,12,14-trioxo-oxacyclotetradec-3-yl] carbamate
SMILESCC[C@H]1OC(=O)C(C)C(=O)[C@H](C)C[C@@H](C)CCC(=O)[C@H](C)C[C@]1(C)OC(N)=O
InChIInChI=1S/C21H35NO6/c1-7-17-21(6,28-20(22)26)11-14(4)16(23)9-8-12(2)10-13(3)18(24)15(5)19(25)27-17/h12-15,17H,7-11H2,1-6H3,(H2,22,26)/t12-,13+,14+,15?,17+,21-/m0/s1
InChIKeyLKYVBTCTEVSYEA-BYEADVMBSA-N
MW397.51 g/mol
LogP3.42
Rot. Bonds2

About [(2R,3S,5R,9S,11R)-2-ethyl-3,5,9,11,13-pentamethyl-6,12,14-trioxo-oxacyclotetradec-3-yl] carbamate

[(2R,3S,5R,9S,11R)-2-ethyl-3,5,9,11,13-pentamethyl-6,12,14-trioxo-oxacyclotetradec-3-yl] carbamate (PubChem CID 142031596) has the molecular formula C21H35NO6 and a molecular weight of 397.51 g/mol. Its IUPAC name is [(2R,3S,5R,9S,11R)-2-ethyl-3,5,9,11,13-pentamethyl-6,12,14-trioxo-oxacyclotetradec-3-yl] carbamate.

Molecular Properties

Compound Name[(2R,3S,5R,9S,11R)-2-ethyl-3,5,9,11,13-pentamethyl-6,12,14-trioxo-oxacyclotetradec-3-yl] carbamate
PubChem CID142031596
Molecular FormulaC21H35NO6
Molecular Weight397.51 g/mol
Exact Mass397.25
IUPAC Name[(2R,3S,5R,9S,11R)-2-ethyl-3,5,9,11,13-pentamethyl-6,12,14-trioxo-oxacyclotetradec-3-yl] carbamate
SMILESCC[C@H]1OC(=O)C(C)C(=O)[C@H](C)C[C@@H](C)CCC(=O)[C@H](C)C[C@]1(C)OC(N)=O
InChIInChI=1S/C21H35NO6/c1-7-17-21(6,28-20(22)26)11-14(4)16(23)9-8-12(2)10-13(3)18(24)15(5)19(25)27-17/h12-15,17H,7-11H2,1-6H3,(H2,22,26)/t12-,13+,14+,15?,17+,21-/m0/s1
InChIKeyLKYVBTCTEVSYEA-BYEADVMBSA-N
XLogP3.42
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R,5R,6S,7S,11R,13R,14R)-14-ethyl-6-hydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione
CID 59895520
(1S,2R,5R,7R,8R,9S,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 58732290
(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11578084
[(3R,4S,6R)-2-[[(3R,4S,5R,6S,7S,9S,11R,13S,14R)-4-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-carbamoyloxy-14-ethyl-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
CID 142190543
[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-6-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-carbamoyloxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 59651533
8-tert-butyl-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 23547994
(3R,5R,6R,7R,9R,11R,12R,13S,14R)-6-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,12,13-heptamethyl-oxacyclotetradecane-2,4,10-trione
CID 59982893
[(E)-[(1S,2R,5R,7R,9R,11R,13R,14R)-9-[amino(hydroxy)methoxy]-8-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-12-ylidene]amino] acetate
CID 142145998
[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-carbamoyloxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate
CID 142837306
ethane;(5R,9R,12R,13S,14R)-14-ethyl-12-[2-(2-methoxyethoxy)ethyl]-3,5,7,7,9,11,13-heptamethyl-13-prop-1-en-2-yloxy-oxacyclotetradecane-2,4,10-trione
CID 145467571
[(2S,3R,4R,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate
CID 134990487
[(1R,2R,3S,6R,8R,9S,10S,13Z,17R,20R)-9-[6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-3-ethyl-2,6,8,10,17,20-hexamethyl-5,7-dioxo-4-oxa-18-azabicyclo[8.6.5]henicos-13-en-2-yl] carbamate
CID 174068148

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R,9S,11R)-2-ethyl-3,5,9,11,13-pentamethyl-6,12,14-trioxo-oxacyclotetradec-3-yl] carbamate?
The IUPAC name of [(2R,3S,5R,9S,11R)-2-ethyl-3,5,9,11,13-pentamethyl-6,12,14-trioxo-oxacyclotetradec-3-yl] carbamate (CID 142031596) is [(2R,3S,5R,9S,11R)-2-ethyl-3,5,9,11,13-pentamethyl-6,12,14-trioxo-oxacyclotetradec-3-yl] carbamate.
What is the SMILES notation for [(2R,3S,5R,9S,11R)-2-ethyl-3,5,9,11,13-pentamethyl-6,12,14-trioxo-oxacyclotetradec-3-yl] carbamate?
The canonical SMILES for [(2R,3S,5R,9S,11R)-2-ethyl-3,5,9,11,13-pentamethyl-6,12,14-trioxo-oxacyclotetradec-3-yl] carbamate is CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)C[C@@H](C)CCC(=O)[C@H](C)C[C@]1(C)OC(N)=O.
What is the InChIKey of [(2R,3S,5R,9S,11R)-2-ethyl-3,5,9,11,13-pentamethyl-6,12,14-trioxo-oxacyclotetradec-3-yl] carbamate?
The InChIKey is LKYVBTCTEVSYEA-BYEADVMBSA-N. The full InChI is InChI=1S/C21H35NO6/c1-7-17-21(6,28-20(22)26)11-14(4)16(23)9-8-12(2)10-13(3)18(24)15(5)19(25)27-17/h12-15,17H,7-11H2,1-6H3,(H2,22,26)/t12-,13+,14+,15?,17+,21-/m0/s1.
What are the key properties of [(2R,3S,5R,9S,11R)-2-ethyl-3,5,9,11,13-pentamethyl-6,12,14-trioxo-oxacyclotetradec-3-yl] carbamate?
[(2R,3S,5R,9S,11R)-2-ethyl-3,5,9,11,13-pentamethyl-6,12,14-trioxo-oxacyclotetradec-3-yl] carbamate has a molecular weight of 397.51 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R,9S,11R)-2-ethyl-3,5,9,11,13-pentamethyl-6,12,14-trioxo-oxacyclotetradec-3-yl] carbamate is sourced from PubChem (CID 142031596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).