(10S,13S,21S)-32-methoxy-13-methyl-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one

C37H31N5O5 — CID 59163008

IUPAC(10S,13S,21S)-32-methoxy-13-methyl-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one
SMILESCOc1ccc2c3c(c[nH]c13)-c1cnc(o1)-c1nc3oc1C14c5cc(ccc5OC1Nc1c-2cccc14)CC(C)C(=O)NC3C(C)C
InChIInChI=1S/C37H31N5O5/c1-16(2)28-35-41-31-32(47-35)37-22-7-5-6-20(19-9-11-25(44-4)30-27(19)21(14-38-30)26-15-39-34(31)45-26)29(22)42-36(37)46-24-10-8-18(13-23(24)37)12-17(3)33(43)40-28/h5-11,13-17,28,36,38,42H,12H2,1-4H3,(H,40,43)
InChIKeyDAGLOSFSHMFVLZ-UHFFFAOYSA-N
MW625.69 g/mol
LogP6.95
Rot. Bonds2

About (10S,13S,21S)-32-methoxy-13-methyl-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one

(10S,13S,21S)-32-methoxy-13-methyl-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one (PubChem CID 59163008) has the molecular formula C37H31N5O5 and a molecular weight of 625.69 g/mol. Its IUPAC name is (10S,13S,21S)-32-methoxy-13-methyl-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one.

Molecular Properties

Compound Name(10S,13S,21S)-32-methoxy-13-methyl-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one
PubChem CID59163008
Molecular FormulaC37H31N5O5
Molecular Weight625.69 g/mol
Exact Mass625.23
IUPAC Name(10S,13S,21S)-32-methoxy-13-methyl-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one
SMILESCOc1ccc2c3c(c[nH]c13)-c1cnc(o1)-c1nc3oc1C14c5cc(ccc5OC1Nc1c-2cccc14)CC(C)C(=O)NC3C(C)C
InChIInChI=1S/C37H31N5O5/c1-16(2)28-35-41-31-32(47-35)37-22-7-5-6-20(19-9-11-25(44-4)30-27(19)21(14-38-30)26-15-39-34(31)45-26)29(22)42-36(37)46-24-10-8-18(13-23(24)37)12-17(3)33(43)40-28/h5-11,13-17,28,36,38,42H,12H2,1-4H3,(H,40,43)
InChIKeyDAGLOSFSHMFVLZ-UHFFFAOYSA-N
XLogP6.95
TPSA127.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.69
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (10S,13S,21S)-32-methoxy-13-methyl-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,13S,21S)-32-methoxy-13-methyl-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one?
The IUPAC name of (10S,13S,21S)-32-methoxy-13-methyl-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one (CID 59163008) is (10S,13S,21S)-32-methoxy-13-methyl-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one.
What is the SMILES notation for (10S,13S,21S)-32-methoxy-13-methyl-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one?
The canonical SMILES for (10S,13S,21S)-32-methoxy-13-methyl-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one is COc1ccc2c3c(c[nH]c13)-c1cnc(o1)-c1nc3oc1C14c5cc(ccc5OC1Nc1c-2cccc14)CC(C)C(=O)NC3C(C)C.
What is the InChIKey of (10S,13S,21S)-32-methoxy-13-methyl-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one?
The InChIKey is DAGLOSFSHMFVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N5O5/c1-16(2)28-35-41-31-32(47-35)37-22-7-5-6-20(19-9-11-25(44-4)30-27(19)21(14-38-30)26-15-39-34(31)45-26)29(22)42-36(37)46-24-10-8-18(13-23(24)37)12-17(3)33(43)40-28/h5-11,13-17,28,36,38,42H,12H2,1-4H3,(H,40,43).
What are the key properties of (10S,13S,21S)-32-methoxy-13-methyl-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one?
(10S,13S,21S)-32-methoxy-13-methyl-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one has a molecular weight of 625.69 g/mol, XLogP of 6.95, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,21S)-32-methoxy-13-methyl-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one is sourced from PubChem (CID 59163008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).