(10S,15S,18R,25S,27R)-16-azapentadecacyclo[28.10.1.02,28.03,8.04,40.07,11.09,27.010,15.014,19.018,23.022,33.024,32.025,29.031,36.037,41]hentetracontane

C40H53N — CID 135036897

IUPAC(10S,15S,18R,25S,27R)-16-azapentadecacyclo[28.10.1.02,28.03,8.04,40.07,11.09,27.010,15.014,19.018,23.022,33.024,32.025,29.031,36.037,41]hentetracontane
SMILESC1CC2C3CCC4C5C3C3C2C2C1C1CCC6C7CCC8C9CCC4[C@H]4C5C5CC%10C(C53)C2C1C6C%10C7[C@@H]8CN[C@@H]94
InChIInChI=1S/C40H53N/c1-2-14-15-3-4-16-18-5-6-19-17-7-8-20-21-9-10-22-13(1)25-12-41-40(22)37(21)34-24-11-23-33(26(14)25)27(15)29(16)38-31(18)32(19)39(30(17)28(20)34)36(24)35(23)38/h13-41H,1-12H2/t13?,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25-,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37+,38?,39?,40+/m1/s1
InChIKeyBIWKBRCKVRCXBK-IGHFJOAFSA-N
MW547.87 g/mol
LogP7.08
Rot. Bonds

About (10S,15S,18R,25S,27R)-16-azapentadecacyclo[28.10.1.02,28.03,8.04,40.07,11.09,27.010,15.014,19.018,23.022,33.024,32.025,29.031,36.037,41]hentetracontane

(10S,15S,18R,25S,27R)-16-azapentadecacyclo[28.10.1.02,28.03,8.04,40.07,11.09,27.010,15.014,19.018,23.022,33.024,32.025,29.031,36.037,41]hentetracontane (PubChem CID 135036897) has the molecular formula C40H53N and a molecular weight of 547.87 g/mol. Its IUPAC name is (10S,15S,18R,25S,27R)-16-azapentadecacyclo[28.10.1.02,28.03,8.04,40.07,11.09,27.010,15.014,19.018,23.022,33.024,32.025,29.031,36.037,41]hentetracontane.

Molecular Properties

Compound Name(10S,15S,18R,25S,27R)-16-azapentadecacyclo[28.10.1.02,28.03,8.04,40.07,11.09,27.010,15.014,19.018,23.022,33.024,32.025,29.031,36.037,41]hentetracontane
PubChem CID135036897
Molecular FormulaC40H53N
Molecular Weight547.87 g/mol
Exact Mass547.42
IUPAC Name(10S,15S,18R,25S,27R)-16-azapentadecacyclo[28.10.1.02,28.03,8.04,40.07,11.09,27.010,15.014,19.018,23.022,33.024,32.025,29.031,36.037,41]hentetracontane
SMILESC1CC2C3CCC4C5C3C3C2C2C1C1CCC6C7CCC8C9CCC4[C@H]4C5C5CC%10C(C53)C2C1C6C%10C7[C@@H]8CN[C@@H]94
InChIInChI=1S/C40H53N/c1-2-14-15-3-4-16-18-5-6-19-17-7-8-20-21-9-10-22-13(1)25-12-41-40(22)37(21)34-24-11-23-33(26(14)25)27(15)29(16)38-31(18)32(19)39(30(17)28(20)34)36(24)35(23)38/h13-41H,1-12H2/t13?,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25-,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37+,38?,39?,40+/m1/s1
InChIKeyBIWKBRCKVRCXBK-IGHFJOAFSA-N
XLogP7.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.87
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (10S,15S,18R,25S,27R)-16-azapentadecacyclo[28.10.1.02,28.03,8.04,40.07,11.09,27.010,15.014,19.018,23.022,33.024,32.025,29.031,36.037,41]hentetracontane with MolForge

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Related Compounds

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CID 124525163
tetracyclo[4.4.0.02,7.03,8]decane
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Frequently Asked Questions

What is the IUPAC name of (10S,15S,18R,25S,27R)-16-azapentadecacyclo[28.10.1.02,28.03,8.04,40.07,11.09,27.010,15.014,19.018,23.022,33.024,32.025,29.031,36.037,41]hentetracontane?
The IUPAC name of (10S,15S,18R,25S,27R)-16-azapentadecacyclo[28.10.1.02,28.03,8.04,40.07,11.09,27.010,15.014,19.018,23.022,33.024,32.025,29.031,36.037,41]hentetracontane (CID 135036897) is (10S,15S,18R,25S,27R)-16-azapentadecacyclo[28.10.1.02,28.03,8.04,40.07,11.09,27.010,15.014,19.018,23.022,33.024,32.025,29.031,36.037,41]hentetracontane.
What is the SMILES notation for (10S,15S,18R,25S,27R)-16-azapentadecacyclo[28.10.1.02,28.03,8.04,40.07,11.09,27.010,15.014,19.018,23.022,33.024,32.025,29.031,36.037,41]hentetracontane?
The canonical SMILES for (10S,15S,18R,25S,27R)-16-azapentadecacyclo[28.10.1.02,28.03,8.04,40.07,11.09,27.010,15.014,19.018,23.022,33.024,32.025,29.031,36.037,41]hentetracontane is C1CC2C3CCC4C5C3C3C2C2C1C1CCC6C7CCC8C9CCC4[C@H]4C5C5CC%10C(C53)C2C1C6C%10C7[C@@H]8CN[C@@H]94.
What is the InChIKey of (10S,15S,18R,25S,27R)-16-azapentadecacyclo[28.10.1.02,28.03,8.04,40.07,11.09,27.010,15.014,19.018,23.022,33.024,32.025,29.031,36.037,41]hentetracontane?
The InChIKey is BIWKBRCKVRCXBK-IGHFJOAFSA-N. The full InChI is InChI=1S/C40H53N/c1-2-14-15-3-4-16-18-5-6-19-17-7-8-20-21-9-10-22-13(1)25-12-41-40(22)37(21)34-24-11-23-33(26(14)25)27(15)29(16)38-31(18)32(19)39(30(17)28(20)34)36(24)35(23)38/h13-41H,1-12H2/t13?,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25-,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37+,38?,39?,40+/m1/s1.
What are the key properties of (10S,15S,18R,25S,27R)-16-azapentadecacyclo[28.10.1.02,28.03,8.04,40.07,11.09,27.010,15.014,19.018,23.022,33.024,32.025,29.031,36.037,41]hentetracontane?
(10S,15S,18R,25S,27R)-16-azapentadecacyclo[28.10.1.02,28.03,8.04,40.07,11.09,27.010,15.014,19.018,23.022,33.024,32.025,29.031,36.037,41]hentetracontane has a molecular weight of 547.87 g/mol, XLogP of 7.08, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S,18R,25S,27R)-16-azapentadecacyclo[28.10.1.02,28.03,8.04,40.07,11.09,27.010,15.014,19.018,23.022,33.024,32.025,29.031,36.037,41]hentetracontane is sourced from PubChem (CID 135036897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).