(1S,3S,9R,10S,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one

C22H33NO4 — CID 162997684

IUPAC(1S,3S,9R,10S,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
SMILESCC[C@H]1[C@H]2CCCCN3[C@H]2[C@@H](C[C@H]3[C@@H]2C[C@H](C)C(=O)O2)[C@@H]2[C@H]1OC(=O)[C@H]2C
InChIInChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13-,14+,15-,16-,17-,18+,19+,20-/m0/s1
InChIKeyGYOGHROCTSEKDY-XIPWRPJPSA-N
MW375.51 g/mol
LogP3.01
Rot. Bonds2

About (1S,3S,9R,10S,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one

(1S,3S,9R,10S,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one (PubChem CID 162997684) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is (1S,3S,9R,10S,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one.

Molecular Properties

Compound Name(1S,3S,9R,10S,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
PubChem CID162997684
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name(1S,3S,9R,10S,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
SMILESCC[C@H]1[C@H]2CCCCN3[C@H]2[C@@H](C[C@H]3[C@@H]2C[C@H](C)C(=O)O2)[C@@H]2[C@H]1OC(=O)[C@H]2C
InChIInChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13-,14+,15-,16-,17-,18+,19+,20-/m0/s1
InChIKeyGYOGHROCTSEKDY-XIPWRPJPSA-N
XLogP3.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,3S,9R,10S,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one with MolForge

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Related Compounds

(1S,3S,9S,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
CID 70698160
(1S,9S,10R,11R,14S,15R,16S)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
CID 11601553
(3S,5S)-5-[(3S,9aR)-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one
CID 11770498
(3S,5S)-5-[(3S,9R,9aS)-9-[(1S)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]propyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one
CID 162870990
(1R,4S,10S,11S,12R,15R,16S)-11-ethyl-15-hydroxy-15-methyl-4-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-13-oxa-5-azatetracyclo[8.6.0.01,5.012,16]hexadecan-14-one
CID 90655424
(1R,9R,10R,11S,14S,15S,16R)-14-methyl-10-prop-2-enyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecane-5,13-dione
CID 11243620
(1S,3S,9S,10S,11R,14S,15S)-10-ethyl-9-hydroxy-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12,16-dioxa-4-azatetracyclo[7.6.1.11,4.011,15]heptadecane-13,17-dione
CID 102153651
(3S,5R)-3-methyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]oxolan-2-one
CID 11138067
(3S,3aR,7aS)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 92860709
(1S,2R,3S,4R,6R,11S)-3-ethyl-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one
CID 15983991
(1S,2S,3S,4R,6S,11R)-3-ethyl-3'-methyl-11-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one
CID 162982025
(3S,3'R,4'R,9S,9aS)-4'-hydroxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
CID 11537361

Frequently Asked Questions

What is the IUPAC name of (1S,3S,9R,10S,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one?
The IUPAC name of (1S,3S,9R,10S,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one (CID 162997684) is (1S,3S,9R,10S,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one.
What is the SMILES notation for (1S,3S,9R,10S,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one?
The canonical SMILES for (1S,3S,9R,10S,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one is CC[C@H]1[C@H]2CCCCN3[C@H]2[C@@H](C[C@H]3[C@@H]2C[C@H](C)C(=O)O2)[C@@H]2[C@H]1OC(=O)[C@H]2C.
What is the InChIKey of (1S,3S,9R,10S,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one?
The InChIKey is GYOGHROCTSEKDY-XIPWRPJPSA-N. The full InChI is InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13-,14+,15-,16-,17-,18+,19+,20-/m0/s1.
What are the key properties of (1S,3S,9R,10S,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one?
(1S,3S,9R,10S,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one has a molecular weight of 375.51 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,9R,10S,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one is sourced from PubChem (CID 162997684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).