(1R,2S,10S,13S,14R,17S,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-5-oxido-6-oxa-7-aza-5-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene

C27H44N2O2 — CID 93232963

IUPAC(1R,2S,10S,13S,14R,17S,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-5-oxido-6-oxa-7-aza-5-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene
SMILESCC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4Cc5no[n+]([O-])c5C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C27H44N2O2/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-24-25(29(30)31-28-24)16-27(19,5)23(20)13-14-26(21,22)4/h17-23H,6-16H2,1-5H3/t18-,19+,20-,21+,22-,23-,26-,27+/m1/s1
InChIKeyWOECLDQDCSEWTG-WRUPXOJVSA-N
MW428.66 g/mol
LogP6.34
Rot. Bonds5

About (1R,2S,10S,13S,14R,17S,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-5-oxido-6-oxa-7-aza-5-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene

(1R,2S,10S,13S,14R,17S,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-5-oxido-6-oxa-7-aza-5-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene (PubChem CID 93232963) has the molecular formula C27H44N2O2 and a molecular weight of 428.66 g/mol. Its IUPAC name is (1R,2S,10S,13S,14R,17S,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-5-oxido-6-oxa-7-aza-5-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene.

Molecular Properties

Compound Name(1R,2S,10S,13S,14R,17S,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-5-oxido-6-oxa-7-aza-5-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene
PubChem CID93232963
Molecular FormulaC27H44N2O2
Molecular Weight428.66 g/mol
Exact Mass428.34
IUPAC Name(1R,2S,10S,13S,14R,17S,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-5-oxido-6-oxa-7-aza-5-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene
SMILESCC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4Cc5no[n+]([O-])c5C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C27H44N2O2/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-24-25(29(30)31-28-24)16-27(19,5)23(20)13-14-26(21,22)4/h17-23H,6-16H2,1-5H3/t18-,19+,20-,21+,22-,23-,26-,27+/m1/s1
InChIKeyWOECLDQDCSEWTG-WRUPXOJVSA-N
XLogP6.34
TPSA52.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}

Analyze (1R,2S,10S,13S,14R,17S,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-5-oxido-6-oxa-7-aza-5-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene with MolForge

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Related Compounds

(1R,2S,8S,11S,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane-4,6-dione
CID 98520062
(4R,7S,8S,11R,12R,15S,16R,23S,24S,27R,28R,31S,32R,35S)-12,16,23,27-tetramethyl-11,28-bis[(2R)-6-methylheptan-2-yl]-2,20-diazanonacyclo[19.15.0.03,19.04,16.07,15.08,12.023,35.024,32.027,31]hexatriaconta-1,3(19),20-triene
CID 100933299
1,5,19-trimethyl-6-(6-methylheptan-2-yl)-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene
CID 634847
(9S,10S,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 135022242
(5S,10R,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 16758054
(NE)-N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 6154185
(8R,9S,10S,13R,14S,17R)-3,3,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 154572986
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoselenochromene
CID 14541623
10',13'-dimethyl-17'-(6-methylheptan-2-yl)-2'-propan-2-ylidenespiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]
CID 71438275
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2-carbonitrile
CID 54040607
(10R,13S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431239
(10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 166052269

Frequently Asked Questions

What is the IUPAC name of (1R,2S,10S,13S,14R,17S,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-5-oxido-6-oxa-7-aza-5-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene?
The IUPAC name of (1R,2S,10S,13S,14R,17S,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-5-oxido-6-oxa-7-aza-5-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene (CID 93232963) is (1R,2S,10S,13S,14R,17S,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-5-oxido-6-oxa-7-aza-5-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene.
What is the SMILES notation for (1R,2S,10S,13S,14R,17S,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-5-oxido-6-oxa-7-aza-5-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene?
The canonical SMILES for (1R,2S,10S,13S,14R,17S,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-5-oxido-6-oxa-7-aza-5-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene is CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4Cc5no[n+]([O-])c5C[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of (1R,2S,10S,13S,14R,17S,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-5-oxido-6-oxa-7-aza-5-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene?
The InChIKey is WOECLDQDCSEWTG-WRUPXOJVSA-N. The full InChI is InChI=1S/C27H44N2O2/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-24-25(29(30)31-28-24)16-27(19,5)23(20)13-14-26(21,22)4/h17-23H,6-16H2,1-5H3/t18-,19+,20-,21+,22-,23-,26-,27+/m1/s1.
What are the key properties of (1R,2S,10S,13S,14R,17S,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-5-oxido-6-oxa-7-aza-5-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene?
(1R,2S,10S,13S,14R,17S,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-5-oxido-6-oxa-7-aza-5-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene has a molecular weight of 428.66 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,10S,13S,14R,17S,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-5-oxido-6-oxa-7-aza-5-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene is sourced from PubChem (CID 93232963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).