(1R,2R,4S,9R,10S,13S,16R)-14-[(cyclohexylamino)methyl]-2,16-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione

C26H41NO4 — CID 118721566

IUPAC(1R,2R,4S,9R,10S,13S,16R)-14-[(cyclohexylamino)methyl]-2,16-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione
SMILESCC1(C)C(=O)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@]13C(=O)C(CNC4CCCCC4)[C@H](CC[C@@H]21)[C@H]3O
InChIInChI=1S/C26H41NO4/c1-24(2)19-13-21(29)26-18(25(19,3)12-11-20(24)28)10-9-16(22(26)30)17(23(26)31)14-27-15-7-5-4-6-8-15/h15-19,21-22,27,29-30H,4-14H2,1-3H3/t16-,17?,18-,19+,21+,22+,25-,26+/m0/s1
InChIKeyXUAURMNBGCAXJQ-IMLJQXPSSA-N
MW431.62 g/mol
LogP3.26
Rot. Bonds3

About (1R,2R,4S,9R,10S,13S,16R)-14-[(cyclohexylamino)methyl]-2,16-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione

(1R,2R,4S,9R,10S,13S,16R)-14-[(cyclohexylamino)methyl]-2,16-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione (PubChem CID 118721566) has the molecular formula C26H41NO4 and a molecular weight of 431.62 g/mol. Its IUPAC name is (1R,2R,4S,9R,10S,13S,16R)-14-[(cyclohexylamino)methyl]-2,16-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione.

Molecular Properties

Compound Name(1R,2R,4S,9R,10S,13S,16R)-14-[(cyclohexylamino)methyl]-2,16-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione
PubChem CID118721566
Molecular FormulaC26H41NO4
Molecular Weight431.62 g/mol
Exact Mass431.30
IUPAC Name(1R,2R,4S,9R,10S,13S,16R)-14-[(cyclohexylamino)methyl]-2,16-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione
SMILESCC1(C)C(=O)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@]13C(=O)C(CNC4CCCCC4)[C@H](CC[C@@H]21)[C@H]3O
InChIInChI=1S/C26H41NO4/c1-24(2)19-13-21(29)26-18(25(19,3)12-11-20(24)28)10-9-16(22(26)30)17(23(26)31)14-27-15-7-5-4-6-8-15/h15-19,21-22,27,29-30H,4-14H2,1-3H3/t16-,17?,18-,19+,21+,22+,25-,26+/m0/s1
InChIKeyXUAURMNBGCAXJQ-IMLJQXPSSA-N
XLogP3.26
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.62
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2R,4S,9R,10S,13S,16R)-14-[(cyclohexylamino)methyl]-2,16-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,9R,10S,13S,16R)-14-[(cyclohexylamino)methyl]-2,16-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione?
The IUPAC name of (1R,2R,4S,9R,10S,13S,16R)-14-[(cyclohexylamino)methyl]-2,16-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione (CID 118721566) is (1R,2R,4S,9R,10S,13S,16R)-14-[(cyclohexylamino)methyl]-2,16-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione.
What is the SMILES notation for (1R,2R,4S,9R,10S,13S,16R)-14-[(cyclohexylamino)methyl]-2,16-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione?
The canonical SMILES for (1R,2R,4S,9R,10S,13S,16R)-14-[(cyclohexylamino)methyl]-2,16-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione is CC1(C)C(=O)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@]13C(=O)C(CNC4CCCCC4)[C@H](CC[C@@H]21)[C@H]3O.
What is the InChIKey of (1R,2R,4S,9R,10S,13S,16R)-14-[(cyclohexylamino)methyl]-2,16-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione?
The InChIKey is XUAURMNBGCAXJQ-IMLJQXPSSA-N. The full InChI is InChI=1S/C26H41NO4/c1-24(2)19-13-21(29)26-18(25(19,3)12-11-20(24)28)10-9-16(22(26)30)17(23(26)31)14-27-15-7-5-4-6-8-15/h15-19,21-22,27,29-30H,4-14H2,1-3H3/t16-,17?,18-,19+,21+,22+,25-,26+/m0/s1.
What are the key properties of (1R,2R,4S,9R,10S,13S,16R)-14-[(cyclohexylamino)methyl]-2,16-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione?
(1R,2R,4S,9R,10S,13S,16R)-14-[(cyclohexylamino)methyl]-2,16-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione has a molecular weight of 431.62 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,9R,10S,13S,16R)-14-[(cyclohexylamino)methyl]-2,16-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione is sourced from PubChem (CID 118721566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).