(1R,2R,15S,17R)-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione

C29H28N2O4 — CID 23642604

IUPAC(1R,2R,15S,17R)-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione
SMILESCn1c(=O)c2c(c3ccccc31)O[C@]1(C)C[C@@H]3c4c(c5ccccc5[nH]c4=O)OC(C)(C)[C@H]3[C@H]2C1
InChIInChI=1S/C29H28N2O4/c1-28(2)23-17(21-24(34-28)15-9-5-7-11-19(15)30-26(21)32)13-29(3)14-18(23)22-25(35-29)16-10-6-8-12-20(16)31(4)27(22)33/h5-12,17-18,23H,13-14H2,1-4H3,(H,30,32)/t17-,18+,23-,29-/m1/s1
InChIKeyTWTOZAQFMDPSKK-LCAWQGBYSA-N
MW468.55 g/mol
LogP4.98
Rot. Bonds

About (1R,2R,15S,17R)-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione

(1R,2R,15S,17R)-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione (PubChem CID 23642604) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is (1R,2R,15S,17R)-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione.

Molecular Properties

Compound Name(1R,2R,15S,17R)-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione
PubChem CID23642604
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name(1R,2R,15S,17R)-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione
SMILESCn1c(=O)c2c(c3ccccc31)O[C@]1(C)C[C@@H]3c4c(c5ccccc5[nH]c4=O)OC(C)(C)[C@H]3[C@H]2C1
InChIInChI=1S/C29H28N2O4/c1-28(2)23-17(21-24(34-28)15-9-5-7-11-19(15)30-26(21)32)13-29(3)14-18(23)22-25(35-29)16-10-6-8-12-20(16)31(4)27(22)33/h5-12,17-18,23H,13-14H2,1-4H3,(H,30,32)/t17-,18+,23-,29-/m1/s1
InChIKeyTWTOZAQFMDPSKK-LCAWQGBYSA-N
XLogP4.98
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2R,15S,17R)-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,15S,17R)-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione?
The IUPAC name of (1R,2R,15S,17R)-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione (CID 23642604) is (1R,2R,15S,17R)-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione.
What is the SMILES notation for (1R,2R,15S,17R)-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione?
The canonical SMILES for (1R,2R,15S,17R)-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione is Cn1c(=O)c2c(c3ccccc31)O[C@]1(C)C[C@@H]3c4c(c5ccccc5[nH]c4=O)OC(C)(C)[C@H]3[C@H]2C1.
What is the InChIKey of (1R,2R,15S,17R)-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione?
The InChIKey is TWTOZAQFMDPSKK-LCAWQGBYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-28(2)23-17(21-24(34-28)15-9-5-7-11-19(15)30-26(21)32)13-29(3)14-18(23)22-25(35-29)16-10-6-8-12-20(16)31(4)27(22)33/h5-12,17-18,23H,13-14H2,1-4H3,(H,30,32)/t17-,18+,23-,29-/m1/s1.
What are the key properties of (1R,2R,15S,17R)-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione?
(1R,2R,15S,17R)-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione has a molecular weight of 468.55 g/mol, XLogP of 4.98, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,15S,17R)-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione is sourced from PubChem (CID 23642604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).