(1R,3S,6R,8S,11R,12S,15S,16R)-N,N,7,7,12,16-hexamethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine

C27H48N2 — CID 162914529

About (1R,3S,6R,8S,11R,12S,15S,16R)-N,N,7,7,12,16-hexamethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine

(1R,3S,6R,8S,11R,12S,15S,16R)-N,N,7,7,12,16-hexamethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine (PubChem CID 162914529) has the molecular formula C27H48N2 and a molecular weight of 400.70 g/mol. Its IUPAC name is (1R,3S,6R,8S,11R,12S,15S,16R)-N,N,7,7,12,16-hexamethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine.

Molecular Properties

• Compound Name: (1R,3S,6R,8S,11R,12S,15S,16R)-N,N,7,7,12,16-hexamethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine
• PubChem CID: 162914529
• Molecular Formula: C27H48N2
• Molecular Weight: 400.70 g/mol
• Exact Mass: 400.38
• IUPAC Name: (1R,3S,6R,8S,11R,12S,15S,16R)-N,N,7,7,12,16-hexamethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine
• SMILES: CN[C@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@H](N(C)C)CC[C@]45C[C@]35CC[C@]12C
• InChI: InChI=1S/C27H48N2/c1-18(28-6)19-11-13-25(5)21-10-9-20-23(2,3)22(29(7)8)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3/t18-,19-,20-,21-,22-,24-,25+,26+,27-/m1/s1
• InChIKey: RXSFCOUBKQSZFV-CNIFTNMMSA-N
• XLogP: 5.96
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.70
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,8S,11R,12S,15S,16R)-N,N,7,7,12,16-hexamethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine?

The IUPAC name of (1R,3S,6R,8S,11R,12S,15S,16R)-N,N,7,7,12,16-hexamethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine (CID 162914529) is (1R,3S,6R,8S,11R,12S,15S,16R)-N,N,7,7,12,16-hexamethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine.

What is the SMILES notation for (1R,3S,6R,8S,11R,12S,15S,16R)-N,N,7,7,12,16-hexamethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine?

The canonical SMILES for (1R,3S,6R,8S,11R,12S,15S,16R)-N,N,7,7,12,16-hexamethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine is CN[C@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@H](N(C)C)CC[C@]45C[C@]35CC[C@]12C.

What is the InChIKey of (1R,3S,6R,8S,11R,12S,15S,16R)-N,N,7,7,12,16-hexamethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine?

The InChIKey is RXSFCOUBKQSZFV-CNIFTNMMSA-N. The full InChI is InChI=1S/C27H48N2/c1-18(28-6)19-11-13-25(5)21-10-9-20-23(2,3)22(29(7)8)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3/t18-,19-,20-,21-,22-,24-,25+,26+,27-/m1/s1.

What are the key properties of (1R,3S,6R,8S,11R,12S,15S,16R)-N,N,7,7,12,16-hexamethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine?

(1R,3S,6R,8S,11R,12S,15S,16R)-N,N,7,7,12,16-hexamethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine has a molecular weight of 400.70 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,6R,8S,11R,12S,15S,16R)-N,N,7,7,12,16-hexamethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine is sourced from PubChem (CID 162914529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).