(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

C27H27NO3S — CID 71018891

IUPAC(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
SMILESCC1(C)O[C@@]23CCC4(C)c5c(sc(c52)C(=O)[C@@H]1O3)C[C@H]1Cc2c([nH]c3ccccc23)[C@@]14C
InChIInChI=1S/C27H27NO3S/c1-24(2)23-20(29)21-19-18-17(32-21)12-13-11-15-14-7-5-6-8-16(14)28-22(15)26(13,4)25(18,3)9-10-27(19,30-23)31-24/h5-8,13,23,28H,9-12H2,1-4H3/t13-,23+,25?,26-,27+/m1/s1
InChIKeyKFVLAUWPYDDHPC-TWSAVYFESA-N
MW445.58 g/mol
LogP5.51
Rot. Bonds

About (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

(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 (PubChem CID 71018891) has the molecular formula C27H27NO3S and a molecular weight of 445.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71018891
Molecular FormulaC27H27NO3S
Molecular Weight445.58 g/mol
Exact Mass445.17
IUPAC Name(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
SMILESCC1(C)O[C@@]23CCC4(C)c5c(sc(c52)C(=O)[C@@H]1O3)C[C@H]1Cc2c([nH]c3ccccc23)[C@@]14C
InChIInChI=1S/C27H27NO3S/c1-24(2)23-20(29)21-19-18-17(32-21)12-13-11-15-14-7-5-6-8-16(14)28-22(15)26(13,4)25(18,3)9-10-27(19,30-23)31-24/h5-8,13,23,28H,9-12H2,1-4H3/t13-,23+,25?,26-,27+/m1/s1
InChIKeyKFVLAUWPYDDHPC-TWSAVYFESA-N
XLogP5.51
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@@]23CCC4(C)c5c(sc(c52)C(=O)[C@@H]1O3)C[C@H]1Cc2c([nH]c3ccccc23)[C@@]14C.
What is the InChIKey of (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?
The InChIKey is KFVLAUWPYDDHPC-TWSAVYFESA-N. The full InChI is InChI=1S/C27H27NO3S/c1-24(2)23-20(29)21-19-18-17(32-21)12-13-11-15-14-7-5-6-8-16(14)28-22(15)26(13,4)25(18,3)9-10-27(19,30-23)31-24/h5-8,13,23,28H,9-12H2,1-4H3/t13-,23+,25?,26-,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 445.58 g/mol, XLogP of 5.51, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71018891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).