ethane;(4S,7R)-4,8,12,15-tetramethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol

C17H27N5O2 — CID 178105081

IUPACethane;(4S,7R)-4,8,12,15-tetramethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol
SMILESCC.Cc1nc2c3c(nn(C)c3n1)OC(C)[C@H]1CC[C@](C)(O)CN21
InChIInChI=1S/C15H21N5O2.C2H6/c1-8-10-5-6-15(3,21)7-20(10)13-11-12(16-9(2)17-13)19(4)18-14(11)22-8;1-2/h8,10,21H,5-7H2,1-4H3;1-2H3/t8?,10-,15+;/m1./s1
InChIKeyJBYRCVJZVVPOBU-MIIOMSQASA-N
MW333.44 g/mol
LogP2.20
Rot. Bonds

About ethane;(4S,7R)-4,8,12,15-tetramethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol

ethane;(4S,7R)-4,8,12,15-tetramethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol (PubChem CID 178105081) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is ethane;(4S,7R)-4,8,12,15-tetramethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol.

Molecular Properties

Compound Nameethane;(4S,7R)-4,8,12,15-tetramethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol
PubChem CID178105081
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Nameethane;(4S,7R)-4,8,12,15-tetramethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol
SMILESCC.Cc1nc2c3c(nn(C)c3n1)OC(C)[C@H]1CC[C@](C)(O)CN21
InChIInChI=1S/C15H21N5O2.C2H6/c1-8-10-5-6-15(3,21)7-20(10)13-11-12(16-9(2)17-13)19(4)18-14(11)22-8;1-2/h8,10,21H,5-7H2,1-4H3;1-2H3/t8?,10-,15+;/m1./s1
InChIKeyJBYRCVJZVVPOBU-MIIOMSQASA-N
XLogP2.20
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethane;(4S,7R)-4,8,12,15-tetramethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol with MolForge

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Related Compounds

Ethane;15-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol
CID 178044325
4,15-Dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene;ethane
CID 178044441
4,15-Dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;ethane
CID 178044822
(4S)-4,15-dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;ethane
CID 178044882
15-Amino-4,8-dimethyl-9-oxa-2,11,14,16-tetraza-12-azanidatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;rhenium
CID 178104727
15-Amino-4,8-dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol
CID 178104728
15-Amino-4-methyl-9-oxa-2,11,14,16-tetraza-12-azanidatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;rhenium
CID 178104743
15-Amino-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol
CID 178104744
CID 178104928
CID 178104928
(4S,7R,8S)-4,8,15-trimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol
CID 178105115
(4S,7R,8S)-15-amino-4,8-dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol
CID 178105125
(4S)-15-amino-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol
CID 178105513

Frequently Asked Questions

What is the IUPAC name of ethane;(4S,7R)-4,8,12,15-tetramethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol?
The IUPAC name of ethane;(4S,7R)-4,8,12,15-tetramethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol (CID 178105081) is ethane;(4S,7R)-4,8,12,15-tetramethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol.
What is the SMILES notation for ethane;(4S,7R)-4,8,12,15-tetramethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol?
The canonical SMILES for ethane;(4S,7R)-4,8,12,15-tetramethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol is CC.Cc1nc2c3c(nn(C)c3n1)OC(C)[C@H]1CC[C@](C)(O)CN21.
What is the InChIKey of ethane;(4S,7R)-4,8,12,15-tetramethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol?
The InChIKey is JBYRCVJZVVPOBU-MIIOMSQASA-N. The full InChI is InChI=1S/C15H21N5O2.C2H6/c1-8-10-5-6-15(3,21)7-20(10)13-11-12(16-9(2)17-13)19(4)18-14(11)22-8;1-2/h8,10,21H,5-7H2,1-4H3;1-2H3/t8?,10-,15+;/m1./s1.
What are the key properties of ethane;(4S,7R)-4,8,12,15-tetramethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol?
ethane;(4S,7R)-4,8,12,15-tetramethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol has a molecular weight of 333.44 g/mol, XLogP of 2.20, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4S,7R)-4,8,12,15-tetramethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol is sourced from PubChem (CID 178105081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).