(10S,11R,12S)-12-hydroxy-4,4,10,11-tetramethyl-18-propyl-3,9-dioxa-15-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),17-pentaen-16-one

C22H27NO4 — CID 101226641

IUPAC(10S,11R,12S)-12-hydroxy-4,4,10,11-tetramethyl-18-propyl-3,9-dioxa-15-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),17-pentaen-16-one
SMILESCCCc1cc(=O)[nH]c2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](C)[C@H](C)[C@@H]3O
InChIInChI=1S/C22H27NO4/c1-6-7-13-10-15(24)23-18-16(13)21-14(8-9-22(4,5)27-21)20-17(18)19(25)11(2)12(3)26-20/h8-12,19,25H,6-7H2,1-5H3,(H,23,24)/t11-,12-,19-/m0/s1
InChIKeyPFVFVBTTWUUBTC-ZKTNFTSUSA-N
MW369.46 g/mol
LogP4.12
Rot. Bonds2

About (10S,11R,12S)-12-hydroxy-4,4,10,11-tetramethyl-18-propyl-3,9-dioxa-15-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),17-pentaen-16-one

(10S,11R,12S)-12-hydroxy-4,4,10,11-tetramethyl-18-propyl-3,9-dioxa-15-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),17-pentaen-16-one (PubChem CID 101226641) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is (10S,11R,12S)-12-hydroxy-4,4,10,11-tetramethyl-18-propyl-3,9-dioxa-15-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),17-pentaen-16-one.

Molecular Properties

Compound Name(10S,11R,12S)-12-hydroxy-4,4,10,11-tetramethyl-18-propyl-3,9-dioxa-15-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),17-pentaen-16-one
PubChem CID101226641
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(10S,11R,12S)-12-hydroxy-4,4,10,11-tetramethyl-18-propyl-3,9-dioxa-15-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),17-pentaen-16-one
SMILESCCCc1cc(=O)[nH]c2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](C)[C@H](C)[C@@H]3O
InChIInChI=1S/C22H27NO4/c1-6-7-13-10-15(24)23-18-16(13)21-14(8-9-22(4,5)27-21)20-17(18)19(25)11(2)12(3)26-20/h8-12,19,25H,6-7H2,1-5H3,(H,23,24)/t11-,12-,19-/m0/s1
InChIKeyPFVFVBTTWUUBTC-ZKTNFTSUSA-N
XLogP4.12
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (10S,11R,12S)-12-hydroxy-4,4,10,11-tetramethyl-18-propyl-3,9-dioxa-15-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),17-pentaen-16-one with MolForge

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Related Compounds

[(4R,5R,6R)-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11,17-pentaen-6-yl] acetate
CID 10740404
(16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one;(16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13)-tetraen-4-one;(16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one;(16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one;(16R,17S,18R)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one;(16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13)-tetraen-4-one;(16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13)-tetraen-4-one;(16R,17S,18R)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13)-tetraen-4-one
CID 158010187
12-hydroxy-6,10,11,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaen-4-one
CID 78187647
16-ethyl-10,10,17-trimethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione
CID 10293260
(16R,17R,18R)-18-methoxy-6,10,10,16,17-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
CID 508025
10,10-dimethyl-6,16-dipropyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione
CID 24806052
5-hydroxy-6-(3-hydroxy-2,2-dimethylbutanoyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
CID 5480987
5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propylpyrano[2,3-f]chromen-8-one
CID 11100998
(2,2-dimethyl-8-oxo-10-propylpyrano[2,3-f]chromen-5-yl) benzoate
CID 90677252
5-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one
CID 162847207
5-hydroxy-2,2-dimethyl-6-(morpholine-4-carbonyl)-10-propylpyrano[2,3-f]chromen-8-one
CID 90677295
5-ethoxy-6-(1-hydroxypropyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
CID 3001668

Frequently Asked Questions

What is the IUPAC name of (10S,11R,12S)-12-hydroxy-4,4,10,11-tetramethyl-18-propyl-3,9-dioxa-15-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),17-pentaen-16-one?
The IUPAC name of (10S,11R,12S)-12-hydroxy-4,4,10,11-tetramethyl-18-propyl-3,9-dioxa-15-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),17-pentaen-16-one (CID 101226641) is (10S,11R,12S)-12-hydroxy-4,4,10,11-tetramethyl-18-propyl-3,9-dioxa-15-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),17-pentaen-16-one.
What is the SMILES notation for (10S,11R,12S)-12-hydroxy-4,4,10,11-tetramethyl-18-propyl-3,9-dioxa-15-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),17-pentaen-16-one?
The canonical SMILES for (10S,11R,12S)-12-hydroxy-4,4,10,11-tetramethyl-18-propyl-3,9-dioxa-15-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),17-pentaen-16-one is CCCc1cc(=O)[nH]c2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](C)[C@H](C)[C@@H]3O.
What is the InChIKey of (10S,11R,12S)-12-hydroxy-4,4,10,11-tetramethyl-18-propyl-3,9-dioxa-15-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),17-pentaen-16-one?
The InChIKey is PFVFVBTTWUUBTC-ZKTNFTSUSA-N. The full InChI is InChI=1S/C22H27NO4/c1-6-7-13-10-15(24)23-18-16(13)21-14(8-9-22(4,5)27-21)20-17(18)19(25)11(2)12(3)26-20/h8-12,19,25H,6-7H2,1-5H3,(H,23,24)/t11-,12-,19-/m0/s1.
What are the key properties of (10S,11R,12S)-12-hydroxy-4,4,10,11-tetramethyl-18-propyl-3,9-dioxa-15-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),17-pentaen-16-one?
(10S,11R,12S)-12-hydroxy-4,4,10,11-tetramethyl-18-propyl-3,9-dioxa-15-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),17-pentaen-16-one has a molecular weight of 369.46 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11R,12S)-12-hydroxy-4,4,10,11-tetramethyl-18-propyl-3,9-dioxa-15-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),17-pentaen-16-one is sourced from PubChem (CID 101226641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).