(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

C22H31NO7 — CID 102153651

IUPAC(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
SMILESCC[C@H]1[C@@H]2OC(=O)[C@@H](C)[C@@H]2[C@]23C[C@@H]([C@@H]4C[C@H](C)C(=O)O4)N(CCCC[C@]1(O)O2)C3=O
InChIInChI=1S/C22H31NO7/c1-4-13-17-16(12(3)19(25)29-17)21-10-14(15-9-11(2)18(24)28-15)23(20(21)26)8-6-5-7-22(13,27)30-21/h11-17,27H,4-10H2,1-3H3/t11-,12-,13-,14-,15-,16-,17-,21-,22-/m0/s1
InChIKeyCSTQKQCDRBVFEP-ZRKPCFGQSA-N
MW421.49 g/mol
LogP1.38
Rot. Bonds2

About (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

(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 (PubChem CID 102153651) has the molecular formula C22H31NO7 and a molecular weight of 421.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102153651
Molecular FormulaC22H31NO7
Molecular Weight421.49 g/mol
Exact Mass421.21
IUPAC Name(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
SMILESCC[C@H]1[C@@H]2OC(=O)[C@@H](C)[C@@H]2[C@]23C[C@@H]([C@@H]4C[C@H](C)C(=O)O4)N(CCCC[C@]1(O)O2)C3=O
InChIInChI=1S/C22H31NO7/c1-4-13-17-16(12(3)19(25)29-17)21-10-14(15-9-11(2)18(24)28-15)23(20(21)26)8-6-5-7-22(13,27)30-21/h11-17,27H,4-10H2,1-3H3/t11-,12-,13-,14-,15-,16-,17-,21-,22-/m0/s1
InChIKeyCSTQKQCDRBVFEP-ZRKPCFGQSA-N
XLogP1.38
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1[C@@H]2OC(=O)[C@@H](C)[C@@H]2[C@]23C[C@@H]([C@@H]4C[C@H](C)C(=O)O4)N(CCCC[C@]1(O)O2)C3=O.
What is the InChIKey of (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?
The InChIKey is CSTQKQCDRBVFEP-ZRKPCFGQSA-N. The full InChI is InChI=1S/C22H31NO7/c1-4-13-17-16(12(3)19(25)29-17)21-10-14(15-9-11(2)18(24)28-15)23(20(21)26)8-6-5-7-22(13,27)30-21/h11-17,27H,4-10H2,1-3H3/t11-,12-,13-,14-,15-,16-,17-,21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 421.49 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102153651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).