(1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol

C25H43NO2 — CID 162868870

IUPAC(1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol
SMILESCN[C@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C25H43NO2/c1-15(26-6)20-16(27)13-23(5)18-8-7-17-21(2,3)19(28)9-10-24(17)14-25(18,24)12-11-22(20,23)4/h15-20,26-28H,7-14H2,1-6H3/t15-,16-,17+,18+,19+,20+,22-,23+,24-,25+/m1/s1
InChIKeyKHBOEHDNAZWJMH-ZGILUUTNSA-N
MW389.62 g/mol
LogP4.37
Rot. Bonds2

About (1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol

(1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol (PubChem CID 162868870) has the molecular formula C25H43NO2 and a molecular weight of 389.62 g/mol. Its IUPAC name is (1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol.

Molecular Properties

Compound Name(1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol
PubChem CID162868870
Molecular FormulaC25H43NO2
Molecular Weight389.62 g/mol
Exact Mass389.33
IUPAC Name(1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol
SMILESCN[C@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C25H43NO2/c1-15(26-6)20-16(27)13-23(5)18-8-7-17-21(2,3)19(28)9-10-24(17)14-25(18,24)12-11-22(20,23)4/h15-20,26-28H,7-14H2,1-6H3/t15-,16-,17+,18+,19+,20+,22-,23+,24-,25+/m1/s1
InChIKeyKHBOEHDNAZWJMH-ZGILUUTNSA-N
XLogP4.37
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.62
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol?
The IUPAC name of (1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol (CID 162868870) is (1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol.
What is the SMILES notation for (1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol?
The canonical SMILES for (1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol is CN[C@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C.
What is the InChIKey of (1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol?
The InChIKey is KHBOEHDNAZWJMH-ZGILUUTNSA-N. The full InChI is InChI=1S/C25H43NO2/c1-15(26-6)20-16(27)13-23(5)18-8-7-17-21(2,3)19(28)9-10-24(17)14-25(18,24)12-11-22(20,23)4/h15-20,26-28H,7-14H2,1-6H3/t15-,16-,17+,18+,19+,20+,22-,23+,24-,25+/m1/s1.
What are the key properties of (1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol?
(1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol has a molecular weight of 389.62 g/mol, XLogP of 4.37, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol is sourced from PubChem (CID 162868870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).