(5S)-5,24,24-trimethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,18,20-hexaen-22-one

C26H27NO3 — CID 143789659

IUPAC(5S)-5,24,24-trimethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,18,20-hexaen-22-one
SMILESCC1(C)OC23CCC4C(=CCC5Cc6c([nH]c7ccccc67)[C@@]54C)C2=CC(=O)C1O3
InChIInChI=1S/C26H27NO3/c1-24(2)23-21(28)13-19-16-9-8-14-12-17-15-6-4-5-7-20(15)27-22(17)25(14,3)18(16)10-11-26(19,29-23)30-24/h4-7,9,13-14,18,23,27H,8,10-12H2,1-3H3/t14?,18?,23?,25-,26?/m0/s1
InChIKeyHDFCFPLEZMZWBC-QYRXKJEUSA-N
MW401.51 g/mol
LogP4.74
Rot. Bonds

About (5S)-5,24,24-trimethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,18,20-hexaen-22-one

(5S)-5,24,24-trimethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,18,20-hexaen-22-one (PubChem CID 143789659) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (5S)-5,24,24-trimethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,18,20-hexaen-22-one.

Molecular Properties

Compound Name(5S)-5,24,24-trimethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,18,20-hexaen-22-one
PubChem CID143789659
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name(5S)-5,24,24-trimethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,18,20-hexaen-22-one
SMILESCC1(C)OC23CCC4C(=CCC5Cc6c([nH]c7ccccc67)[C@@]54C)C2=CC(=O)C1O3
InChIInChI=1S/C26H27NO3/c1-24(2)23-21(28)13-19-16-9-8-14-12-17-15-6-4-5-7-20(15)27-22(17)25(14,3)18(16)10-11-26(19,29-23)30-24/h4-7,9,13-14,18,23,27H,8,10-12H2,1-3H3/t14?,18?,23?,25-,26?/m0/s1
InChIKeyHDFCFPLEZMZWBC-QYRXKJEUSA-N
XLogP4.74
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5S)-5,24,24-trimethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,18,20-hexaen-22-one with MolForge

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Related Compounds

(1R,4S,5R,16R,19R,23S)-19-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 163190134
(1S,5S,18S)-18-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 143789778
(1S,5S,16R,18S,19S)-18,19-dihydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 71018929
(1S,4S,5S,16S,23R)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,19-pentaen-22-one
CID 14733159
2-methoxy-3-phenylpropanoic acid;(5S)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 143789686
[(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] cyclopentanecarboxylate
CID 143789776
[(5S,18S)-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 143789804
[(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] (2S)-2-(dimethylamino)-3-methylbutanoate
CID 10460796
(1S,4R,5S,16R,18S,19S,23R)-18-[2-(1,3-dioxolan-2-yl)ethoxy]-19-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 71019060
(4R,5S,18S,19S)-18-[2-(1,3-dioxolan-2-yl)ethoxy]-19-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 143789699
(2S)-2-(dimethylamino)-4-methyl-N-oxopentanamide;(1S,4S,5S,16S,23R)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 142843426
(1S,5S,16R,23R)-4,5,24,24-tetramethyl-25,26-dioxa-27-thia-7-azaoctacyclo[21.2.1.118,21.01,20.04,19.05,16.06,14.08,13]heptacosa-6(14),8,10,12,18,20-hexaen-22-one
CID 71018891

Frequently Asked Questions

What is the IUPAC name of (5S)-5,24,24-trimethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,18,20-hexaen-22-one?
The IUPAC name of (5S)-5,24,24-trimethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,18,20-hexaen-22-one (CID 143789659) is (5S)-5,24,24-trimethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,18,20-hexaen-22-one.
What is the SMILES notation for (5S)-5,24,24-trimethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,18,20-hexaen-22-one?
The canonical SMILES for (5S)-5,24,24-trimethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,18,20-hexaen-22-one is CC1(C)OC23CCC4C(=CCC5Cc6c([nH]c7ccccc67)[C@@]54C)C2=CC(=O)C1O3.
What is the InChIKey of (5S)-5,24,24-trimethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,18,20-hexaen-22-one?
The InChIKey is HDFCFPLEZMZWBC-QYRXKJEUSA-N. The full InChI is InChI=1S/C26H27NO3/c1-24(2)23-21(28)13-19-16-9-8-14-12-17-15-6-4-5-7-20(15)27-22(17)25(14,3)18(16)10-11-26(19,29-23)30-24/h4-7,9,13-14,18,23,27H,8,10-12H2,1-3H3/t14?,18?,23?,25-,26?/m0/s1.
What are the key properties of (5S)-5,24,24-trimethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,18,20-hexaen-22-one?
(5S)-5,24,24-trimethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,18,20-hexaen-22-one has a molecular weight of 401.51 g/mol, XLogP of 4.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5,24,24-trimethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,18,20-hexaen-22-one is sourced from PubChem (CID 143789659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).