(1R,4R,5R,8R,16R,17R,20R,21R,22R)-4,5,9,9,16,23,23-heptamethyl-11,27-dioxa-12-azaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene

C31H47NO2 — CID 70692301

IUPAC(1R,4R,5R,8R,16R,17R,20R,21R,22R)-4,5,9,9,16,23,23-heptamethyl-11,27-dioxa-12-azaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene
SMILESCC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)Cc7cnoc7C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3
InChIInChI=1S/C31H47NO2/c1-26(2)12-14-31-15-13-29(6)20(23(31)25(26)33-18-31)8-9-22-28(5)16-19-17-32-34-24(19)27(3,4)21(28)10-11-30(22,29)7/h17,20-23,25H,8-16,18H2,1-7H3/t20-,21+,22-,23+,25-,28+,29-,30-,31-/m1/s1
InChIKeyKLCZRLDJRPFWJS-WXDNNYJUSA-N
MW465.72 g/mol
LogP7.58
Rot. Bonds

About (1R,4R,5R,8R,16R,17R,20R,21R,22R)-4,5,9,9,16,23,23-heptamethyl-11,27-dioxa-12-azaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene

(1R,4R,5R,8R,16R,17R,20R,21R,22R)-4,5,9,9,16,23,23-heptamethyl-11,27-dioxa-12-azaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene (PubChem CID 70692301) has the molecular formula C31H47NO2 and a molecular weight of 465.72 g/mol. Its IUPAC name is (1R,4R,5R,8R,16R,17R,20R,21R,22R)-4,5,9,9,16,23,23-heptamethyl-11,27-dioxa-12-azaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene.

Molecular Properties

Compound Name(1R,4R,5R,8R,16R,17R,20R,21R,22R)-4,5,9,9,16,23,23-heptamethyl-11,27-dioxa-12-azaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene
PubChem CID70692301
Molecular FormulaC31H47NO2
Molecular Weight465.72 g/mol
Exact Mass465.36
IUPAC Name(1R,4R,5R,8R,16R,17R,20R,21R,22R)-4,5,9,9,16,23,23-heptamethyl-11,27-dioxa-12-azaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene
SMILESCC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)Cc7cnoc7C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3
InChIInChI=1S/C31H47NO2/c1-26(2)12-14-31-15-13-29(6)20(23(31)25(26)33-18-31)8-9-22-28(5)16-19-17-32-34-24(19)27(3,4)21(28)10-11-30(22,29)7/h17,20-23,25H,8-16,18H2,1-7H3/t20-,21+,22-,23+,25-,28+,29-,30-,31-/m1/s1
InChIKeyKLCZRLDJRPFWJS-WXDNNYJUSA-N
XLogP7.58
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.72
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,4R,5R,8R,16R,17R,20R,21R,22R)-4,5,9,9,16,23,23-heptamethyl-11,27-dioxa-12-azaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,8R,16R,17R,20R,21R,22R)-4,5,9,9,16,23,23-heptamethyl-11,27-dioxa-12-azaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene?
The IUPAC name of (1R,4R,5R,8R,16R,17R,20R,21R,22R)-4,5,9,9,16,23,23-heptamethyl-11,27-dioxa-12-azaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene (CID 70692301) is (1R,4R,5R,8R,16R,17R,20R,21R,22R)-4,5,9,9,16,23,23-heptamethyl-11,27-dioxa-12-azaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene.
What is the SMILES notation for (1R,4R,5R,8R,16R,17R,20R,21R,22R)-4,5,9,9,16,23,23-heptamethyl-11,27-dioxa-12-azaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene?
The canonical SMILES for (1R,4R,5R,8R,16R,17R,20R,21R,22R)-4,5,9,9,16,23,23-heptamethyl-11,27-dioxa-12-azaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene is CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)Cc7cnoc7C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3.
What is the InChIKey of (1R,4R,5R,8R,16R,17R,20R,21R,22R)-4,5,9,9,16,23,23-heptamethyl-11,27-dioxa-12-azaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene?
The InChIKey is KLCZRLDJRPFWJS-WXDNNYJUSA-N. The full InChI is InChI=1S/C31H47NO2/c1-26(2)12-14-31-15-13-29(6)20(23(31)25(26)33-18-31)8-9-22-28(5)16-19-17-32-34-24(19)27(3,4)21(28)10-11-30(22,29)7/h17,20-23,25H,8-16,18H2,1-7H3/t20-,21+,22-,23+,25-,28+,29-,30-,31-/m1/s1.
What are the key properties of (1R,4R,5R,8R,16R,17R,20R,21R,22R)-4,5,9,9,16,23,23-heptamethyl-11,27-dioxa-12-azaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene?
(1R,4R,5R,8R,16R,17R,20R,21R,22R)-4,5,9,9,16,23,23-heptamethyl-11,27-dioxa-12-azaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene has a molecular weight of 465.72 g/mol, XLogP of 7.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,8R,16R,17R,20R,21R,22R)-4,5,9,9,16,23,23-heptamethyl-11,27-dioxa-12-azaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene is sourced from PubChem (CID 70692301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).